메뉴 건너뛰기




Volumn 10, Issue , 2003, Pages 485-535

Quantum Monte Carlo methods for the solution of the Schrödinger equation for molecular systems

Author keywords

[No Author keywords available]

Indexed keywords


EID: 4544303022     PISSN: 15708659     EISSN: None     Source Type: Book Series    
DOI: 10.1016/S1570-8659(03)10007-5     Document Type: Review
Times cited : (28)

References (192)
  • 1
    • 0043128874 scopus 로고    scopus 로고
    • Review of quantum Monte Carlo methods and their applications
    • Acioli P.H. Review of quantum Monte Carlo methods and their applications. J. Mol. Struct. (Theochem) 394 (1997) 75
    • (1997) J. Mol. Struct. (Theochem) , vol.394 , pp. 75
    • Acioli, P.H.1
  • 3
    • 84990686917 scopus 로고
    • Calculation of atomic and molecular properties using variational Monte Carlo methods
    • Alexander S.A., Coldwell R.L., Aissing G., and Thakkar A.J. Calculation of atomic and molecular properties using variational Monte Carlo methods. Int. J. Quant. Chem. 26 (1992) 213-227
    • (1992) Int. J. Quant. Chem. , vol.26 , pp. 213-227
    • Alexander, S.A.1    Coldwell, R.L.2    Aissing, G.3    Thakkar, A.J.4
  • 4
    • 36749106669 scopus 로고
    • Quantum chemistry by random walk
    • Anderson J.B. Quantum chemistry by random walk. J. Chem. Phys. 65 10 (1976) 4121-4127
    • (1976) J. Chem. Phys. , vol.65 , Issue.10 , pp. 4121-4127
    • Anderson, J.B.1
  • 5
    • 36749111131 scopus 로고
    • Quantum chemistry by random walk: Higher accuracy
    • Anderson J.B. Quantum chemistry by random walk: Higher accuracy. J. Chem. Phys. 73 8 (1980) 3897-3899
    • (1980) J. Chem. Phys. , vol.73 , Issue.8 , pp. 3897-3899
    • Anderson, J.B.1
  • 6
    • 0033457823 scopus 로고    scopus 로고
    • Quantum Monte Carlo: Atoms, molecules, clusters, liquids and solids
    • Lipkowitz K.B., and Boyd D.B. (Eds), John Wiley & Sons, Englewoods Cliffs, NJ
    • Anderson J.B. Quantum Monte Carlo: Atoms, molecules, clusters, liquids and solids. In: Lipkowitz K.B., and Boyd D.B. (Eds). Reviews in Computational Chemistry Vol. 13 (1999), John Wiley & Sons, Englewoods Cliffs, NJ 133
    • (1999) Reviews in Computational Chemistry , vol.13 , pp. 133
    • Anderson, J.B.1
  • 7
    • 0035828366 scopus 로고    scopus 로고
    • An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. II
    • Anderson J.B. An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. II. J. Chem. Phys. 115 (2001) 4546
    • (2001) J. Chem. Phys. , vol.115 , pp. 4546
    • Anderson, J.B.1
  • 8
    • 36449006126 scopus 로고
    • Quantum chemistry by random walk: Exact treatment of many-electron systems
    • Anderson J.B., Traynor C.A., and Boghosian B.M. Quantum chemistry by random walk: Exact treatment of many-electron systems. J. Chem. Phys. 95 (1991) 7418
    • (1991) J. Chem. Phys. , vol.95 , pp. 7418
    • Anderson, J.B.1    Traynor, C.A.2    Boghosian, B.M.3
  • 10
    • 0001744523 scopus 로고    scopus 로고
    • Zero-variance principle for Monte Carlo algorithms
    • Assaraf R., and Caffarel M. Zero-variance principle for Monte Carlo algorithms. Phys. Rev. Lett. 83 (1999) 4682
    • (1999) Phys. Rev. Lett. , vol.83 , pp. 4682
    • Assaraf, R.1    Caffarel, M.2
  • 11
    • 0034622745 scopus 로고    scopus 로고
    • Computing forces with quantum Monte Carlo
    • Assaraf R., and Caffarel M. Computing forces with quantum Monte Carlo. J. Chem. Phys. 113 (2000) 4028
    • (2000) J. Chem. Phys. , vol.113 , pp. 4028
    • Assaraf, R.1    Caffarel, M.2
  • 12
    • 0007806535 scopus 로고    scopus 로고
    • Diffusion Monte Carlo methods with a fixed number of walkers
    • Assaraf R., Caffarel M., and Khelif A. Diffusion Monte Carlo methods with a fixed number of walkers. Phys. Rev. E 61 (2000) 4566
    • (2000) Phys. Rev. E , vol.61 , pp. 4566
    • Assaraf, R.1    Caffarel, M.2    Khelif, A.3
  • 13
    • 0001064568 scopus 로고    scopus 로고
    • Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem
    • Baer R., Head-Gordon M., and Neuhauser D. Shifted-contour auxiliary field Monte Carlo for ab initio electronic structure: Straddling the sign problem. J. Chem. Phys. 109 (1998) 6219
    • (1998) J. Chem. Phys. , vol.109 , pp. 6219
    • Baer, R.1    Head-Gordon, M.2    Neuhauser, D.3
  • 14
    • 0000953476 scopus 로고    scopus 로고
    • Molecular electronic structure using auxiliary field Monte Carlo, plane waves and pseudopotentials
    • Baer R., and Neuhauser D. Molecular electronic structure using auxiliary field Monte Carlo, plane waves and pseudopotentials. J. Chem. Phys. 112 (2000) 1679
    • (2000) J. Chem. Phys. , vol.112 , pp. 1679
    • Baer, R.1    Neuhauser, D.2
  • 16
    • 0001002140 scopus 로고
    • Monte Carlo algorithms for expectation values of coordinate operators
    • Barnett R.N., Reynolds P.J., and Lester Jr. W.A. Monte Carlo algorithms for expectation values of coordinate operators. J. Comp. Phys. 96 (1991) 258
    • (1991) J. Comp. Phys. , vol.96 , pp. 258
    • Barnett, R.N.1    Reynolds, P.J.2    Lester Jr., W.A.3
  • 17
    • 0001033516 scopus 로고
    • Computation of transition dipole moments by Monte Carlo
    • Barnett R.N., Reynolds P.J., and Lester Jr. W.A. Computation of transition dipole moments by Monte Carlo. J. Chem. Phys. 96 (1992) 2141
    • (1992) J. Chem. Phys. , vol.96 , pp. 2141
    • Barnett, R.N.1    Reynolds, P.J.2    Lester Jr., W.A.3
  • 18
    • 84987108455 scopus 로고
    • Monte Carlo determination of the oscillator strength and excited state lifetime for the Li 2s to 2p transition
    • Barnett R.N., Reynolds P.J., and Lester Jr. W.A. Monte Carlo determination of the oscillator strength and excited state lifetime for the Li 2s to 2p transition. Int. J. Quant. Chem. 42 (1992) 837
    • (1992) Int. J. Quant. Chem. , vol.42 , pp. 837
    • Barnett, R.N.1    Reynolds, P.J.2    Lester Jr., W.A.3
  • 19
    • 0031586194 scopus 로고    scopus 로고
    • Fixed sample optimization in quantum Monte Carlo using a probability density function
    • Barnett R.N., Sun Z., and Lester Jr. W.A. Fixed sample optimization in quantum Monte Carlo using a probability density function. Chem. Phys. Lett. 273 (1997) 321
    • (1997) Chem. Phys. Lett. , vol.273 , pp. 321
    • Barnett, R.N.1    Sun, Z.2    Lester Jr., W.A.3
  • 20
    • 0034831498 scopus 로고    scopus 로고
    • Improved trial functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments
    • Barnett R.N., Sun Z., and Lester Jr. W.A. Improved trial functions in quantum Monte Carlo: Application to acetylene and its dissociation fragments. J. Chem. Phys. 114 (2001) 2013
    • (2001) J. Chem. Phys. , vol.114 , pp. 2013
    • Barnett, R.N.1    Sun, Z.2    Lester Jr., W.A.3
  • 21
    • 0011904689 scopus 로고
    • The Monte Carlo method
    • A very well described introduction to MC methods by an applied mathematician. Cites the Courant and Levy 1928 paper.
    • Bauer W.F. The Monte Carlo method. J. Soc. Indust. Appl. Math. 6 4 (1958) 438-451. A very well described introduction to MC methods by an applied mathematician. Cites the Courant and Levy 1928 paper.
    • (1958) J. Soc. Indust. Appl. Math. , vol.6 , Issue.4 , pp. 438-451
    • Bauer, W.F.1
  • 22
    • 0010785216 scopus 로고
    • Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants
    • Belohorec P., Rothstein S.M., and Vrbik J. Infinitesimal differential diffusion quantum Monte Carlo study of CuH spectroscopic constants. J. Chem. Phys. 98 (1993) 6401
    • (1993) J. Chem. Phys. , vol.98 , pp. 6401
    • Belohorec, P.1    Rothstein, S.M.2    Vrbik, J.3
  • 23
    • 0034301555 scopus 로고    scopus 로고
    • Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters
    • Benoit D.M., and Clary D.C. Quaternion formulation of diffusion quantum Monte Carlo for the rotation of rigid molecules in clusters. J. Chem. Phys. 113 (2000) 5193
    • (2000) J. Chem. Phys. , vol.113 , pp. 5193
    • Benoit, D.M.1    Clary, D.C.2
  • 24
    • 0008837563 scopus 로고    scopus 로고
    • Linear expansions of correlated functions: a variational Monte Carlo case study
    • Bertini L., Bressanini D., Mella M., and Morosi G. Linear expansions of correlated functions: a variational Monte Carlo case study. Int. J. Quant. Chem. 74 (1999) 23
    • (1999) Int. J. Quant. Chem. , vol.74 , pp. 23
    • Bertini, L.1    Bressanini, D.2    Mella, M.3    Morosi, G.4
  • 25
    • 0000541580 scopus 로고
    • Exact quantum Monte Carlo calculation of the H{single bond}He interaction potential
    • Bhattacharya A., and Anderson J.B. Exact quantum Monte Carlo calculation of the H{single bond}He interaction potential. Phys. Rev. A 49 (1994) 2441
    • (1994) Phys. Rev. A , vol.49 , pp. 2441
    • Bhattacharya, A.1    Anderson, J.B.2
  • 26
    • 0009058321 scopus 로고
    • The interaction potential of a symmetric helium trimer
    • Bhattacharya A., and Anderson J.B. The interaction potential of a symmetric helium trimer. J. Chem. Phys. 100 (1994) 8999
    • (1994) J. Chem. Phys. , vol.100 , pp. 8999
    • Bhattacharya, A.1    Anderson, J.B.2
  • 27
  • 28
    • 84973654655 scopus 로고
    • Zur Quantentheorie der Molekeln
    • Born M., and Oppenheimer J.R. Zur Quantentheorie der Molekeln. Ann. Phys. 84 (1927) 457
    • (1927) Ann. Phys. , vol.84 , pp. 457
    • Born, M.1    Oppenheimer, J.R.2
  • 29
    • 0033184877 scopus 로고    scopus 로고
    • Sampling differences in quantum Monte Carlo: A generalized reweighting method
    • Boronat J., and Casulleras J. Sampling differences in quantum Monte Carlo: A generalized reweighting method. Comp. Phys. Comm. 122 (1999) 466
    • (1999) Comp. Phys. Comm. , vol.122 , pp. 466
    • Boronat, J.1    Casulleras, J.2
  • 32
    • 0343563642 scopus 로고    scopus 로고
    • Between classical and quantum Monte Carlo methods: "Variational" QMC
    • Bressanini D., and Reynolds P.J. Between classical and quantum Monte Carlo methods: "Variational" QMC. Adv. Chem. Phys. 105 (1998) 37
    • (1998) Adv. Chem. Phys. , vol.105 , pp. 37
    • Bressanini, D.1    Reynolds, P.J.2
  • 33
    • 0003437851 scopus 로고    scopus 로고
    • Spatial-partitioning-based acceleration for variational Monte Carlo
    • Bressanini D., and Reynolds P.J. Spatial-partitioning-based acceleration for variational Monte Carlo. J. Chem. Phys. 111 (1999) 6180
    • (1999) J. Chem. Phys. , vol.111 , pp. 6180
    • Bressanini, D.1    Reynolds, P.J.2
  • 34
    • 0001525477 scopus 로고
    • Optimization of quantum Monte Carlo wavefunctions using analytical derivatives
    • Bueckert H., Rothstein S.M., and Vrbik J. Optimization of quantum Monte Carlo wavefunctions using analytical derivatives. Canad. J. Chem. 70 (1992) 366
    • (1992) Canad. J. Chem. , vol.70 , pp. 366
    • Bueckert, H.1    Rothstein, S.M.2    Vrbik, J.3
  • 35
    • 67649642983 scopus 로고    scopus 로고
    • Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers
    • Buonaura M.C., and Sorella S. Numerical study of the two-dimensional Heisenberg model using a Green function Monte Carlo technique with a fixed number of walkers. Phys. Rev. B 61 (1998) 2559
    • (1998) Phys. Rev. B , vol.61 , pp. 2559
    • Buonaura, M.C.1    Sorella, S.2
  • 37
    • 0000864022 scopus 로고
    • Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac Formula, I. Formalism
    • Caffarel M., and Claverie P. Development of a pure diffusion quantum Monte Carlo method using a full generalized Feynman-Kac Formula, I. Formalism. J. Chem. Phys. 88 (1988) 1088-1099
    • (1988) J. Chem. Phys. , vol.88 , pp. 1088-1099
    • Caffarel, M.1    Claverie, P.2
  • 38
    • 0000508609 scopus 로고
    • Quantum Monte-Carlo method for some model and realistic coupled anharmonic-oscillators
    • Caffarel M., Claverie P., Mijoule C., Andzelm J., and Salahub D.R. Quantum Monte-Carlo method for some model and realistic coupled anharmonic-oscillators. J. Chem. Phys. 90 (1989) 990
    • (1989) J. Chem. Phys. , vol.90 , pp. 990
    • Caffarel, M.1    Claverie, P.2    Mijoule, C.3    Andzelm, J.4    Salahub, D.R.5
  • 39
    • 84956213383 scopus 로고
    • On the nonconservation of the number of nodal cells of eigenfunctions
    • Caffarel M., Krokidis X., and Mijoule C. On the nonconservation of the number of nodal cells of eigenfunctions. Europhys. Lett. 7 (1992) 581
    • (1992) Europhys. Lett. , vol.7 , pp. 581
    • Caffarel, M.1    Krokidis, X.2    Mijoule, C.3
  • 40
    • 0742317141 scopus 로고    scopus 로고
    • Computational quantum chemistry: A primer
    • Computational Chemistry. Ciarlet P.G., and Le Bris C. (Eds), Elsevier, Singapore
    • Cancès E., Defranceschi M., Kutzelnigg W., Le Bris C., and Maday Y. Computational quantum chemistry: A primer. In: Ciarlet P.G., and Le Bris C. (Eds). Computational Chemistry. Handbook of Numerical Analysis Vol. X (2003), Elsevier, Singapore 3-270
    • (2003) Handbook of Numerical Analysis , vol.X , pp. 3-270
    • Cancès, E.1    Defranceschi, M.2    Kutzelnigg, W.3    Le Bris, C.4    Maday, Y.5
  • 41
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density-functional theory
    • Car R., and Parrinello M. Unified approach for molecular dynamics and density-functional theory. Phys. Rev. Lett. 55 (1985) 2471
    • (1985) Phys. Rev. Lett. , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 42
    • 0000742554 scopus 로고    scopus 로고
    • Progress in Monte Carlo calculations of Fermi systems: Normal liquid He-3
    • Casulleras J., and Boronat J. Progress in Monte Carlo calculations of Fermi systems: Normal liquid He-3. Phys. Rev. Lett. 84 (2000) 3121
    • (2000) Phys. Rev. Lett. , vol.84 , pp. 3121
    • Casulleras, J.1    Boronat, J.2
  • 43
    • 0005368660 scopus 로고
    • The simulation of quantum systems with random walks: A new algorithm for charged systems
    • Ceperley D.M. The simulation of quantum systems with random walks: A new algorithm for charged systems. J. Comp. Phys. 51 (1983) 404
    • (1983) J. Comp. Phys. , vol.51 , pp. 404
    • Ceperley, D.M.1
  • 44
    • 51249176421 scopus 로고
    • The statistical error of Green's function Monte Carlo
    • Ceperley D.M. The statistical error of Green's function Monte Carlo. J. Stat. Phys. 43 (1986) 815
    • (1986) J. Stat. Phys. , vol.43 , pp. 815
    • Ceperley, D.M.1
  • 45
    • 0001075041 scopus 로고
    • Fermion nodes
    • Ceperley D.M. Fermion nodes. J. Stat. Phys. 63 (1991) 1237-1267
    • (1991) J. Stat. Phys. , vol.63 , pp. 1237-1267
    • Ceperley, D.M.1
  • 46
    • 11944260941 scopus 로고
    • Path integral Monte Carlo in the theory of condensed matter helium
    • Ceperley D.M. Path integral Monte Carlo in the theory of condensed matter helium. Rev. Modern. Phys. 67 2 (1995) 279-356
    • (1995) Rev. Modern. Phys. , vol.67 , Issue.2 , pp. 279-356
    • Ceperley, D.M.1
  • 47
    • 33744691386 scopus 로고
    • Ground state of the electron gas by a stochastic method
    • Ceperley D.M., and Alder B.J. Ground state of the electron gas by a stochastic method. Phys. Rev. Lett. 45 (1980) 566
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 48
    • 36549103432 scopus 로고
    • Quantum Monte Carlo for molecules: Green's function and nodal release
    • Ceperley D.M., and Alder B.J. Quantum Monte Carlo for molecules: Green's function and nodal release. J. Chem. Phys. 81 (1984) 5833
    • (1984) J. Chem. Phys. , vol.81 , pp. 5833
    • Ceperley, D.M.1    Alder, B.J.2
  • 49
    • 0001318499 scopus 로고
    • The calculation of excited state properties with quantum Monte Carlo
    • Ceperley D.M., and Bernu B. The calculation of excited state properties with quantum Monte Carlo. J. Chem. Phys. 89 (1988) 6316
    • (1988) J. Chem. Phys. , vol.89 , pp. 6316
    • Ceperley, D.M.1    Bernu, B.2
  • 50
    • 0000939936 scopus 로고
    • Monte Carlo simulation of a many fermion study
    • Ceperley D., Chester G.V., and Kalos M.H. Monte Carlo simulation of a many fermion study. Phys. Rev. B. 16 (1977) 3081
    • (1977) Phys. Rev. B. , vol.16 , pp. 3081
    • Ceperley, D.1    Chester, G.V.2    Kalos, M.H.3
  • 52
    • 0002375080 scopus 로고    scopus 로고
    • Quantum Monte Carlo methods in chemistry
    • New Methods in Computational Quantum Mechanics. Prigogine I., and Rice S.A. (Eds), John Wiley & Sons, New York
    • Ceperley D.M., and Mitas L. Quantum Monte Carlo methods in chemistry. In: Prigogine I., and Rice S.A. (Eds). New Methods in Computational Quantum Mechanics. Adv. Chem. Phys. Vol. XCIII (1996), John Wiley & Sons, New York
    • (1996) Adv. Chem. Phys. , vol.XCIII
    • Ceperley, D.M.1    Mitas, L.2
  • 53
    • 0040172309 scopus 로고
    • Projection Monte Carlo methods: An algorithmic analysis
    • Cerf N.J., and Martin O.C. Projection Monte Carlo methods: An algorithmic analysis. Int. J. Mod. Phys. 6 (1995) 693
    • (1995) Int. J. Mod. Phys. , vol.6 , pp. 693
    • Cerf, N.J.1    Martin, O.C.2
  • 54
    • 36449003960 scopus 로고
    • Electronic structure via the auxiliary-field Monte-Carlo algorithm
    • Charutz D.M., and Neuhauser D. Electronic structure via the auxiliary-field Monte-Carlo algorithm. J. Chem. Phys. 102 (1995) 4495
    • (1995) J. Chem. Phys. , vol.102 , pp. 4495
    • Charutz, D.M.1    Neuhauser, D.2
  • 55
    • 0000759511 scopus 로고
    • Quadratic diffusion Monte Carlo algorithms for solving atomic many-body problems
    • Chin S.A. Quadratic diffusion Monte Carlo algorithms for solving atomic many-body problems. Phys. Rev. A 42 (1990) 6991
    • (1990) Phys. Rev. A , vol.42 , pp. 6991
    • Chin, S.A.1
  • 56
    • 0039502533 scopus 로고    scopus 로고
    • Symplectic integrators from composite operator factorizations
    • Chin S.A. Symplectic integrators from composite operator factorizations. Phys. Lett. A 226 (1997) 344
    • (1997) Phys. Lett. A , vol.226 , pp. 344
    • Chin, S.A.1
  • 58
    • 0035827121 scopus 로고    scopus 로고
    • Torsional diffusion Monte Carlo: A method for quantum simulations of proteins
    • Clary D.C. Torsional diffusion Monte Carlo: A method for quantum simulations of proteins. J. Chem. Phys. 114 (2001) 9725
    • (2001) J. Chem. Phys. , vol.114 , pp. 9725
    • Clary, D.C.1
  • 59
    • 0000566021 scopus 로고
    • Molecular Schrödinger equation, 2. Monte Carlo evaluation of integrals
    • Conroy H. Molecular Schrödinger equation, 2. Monte Carlo evaluation of integrals. J. Chem. Phys. 41 (1964) 1331
    • (1964) J. Chem. Phys. , vol.41 , pp. 1331
    • Conroy, H.1
  • 60
    • 0003908527 scopus 로고
    • On the partial difference equations of mathematical physics
    • Courant R., Friedrichs K.O., and Lewy H. On the partial difference equations of mathematical physics. Math. Ann. 100 (1928) 32
    • (1928) Math. Ann. , vol.100 , pp. 32
    • Courant, R.1    Friedrichs, K.O.2    Lewy, H.3
  • 63
    • 0034299466 scopus 로고    scopus 로고
    • Improved efficiency with variational Monte Carlo using two level sampling
    • Dewing M. Improved efficiency with variational Monte Carlo using two level sampling. J. Chem. Phys. 113 (2000) 5123
    • (2000) J. Chem. Phys. , vol.113 , pp. 5123
    • Dewing, M.1
  • 65
    • 0000766887 scopus 로고    scopus 로고
    • Effective core potentials
    • Grotendorst J. (Ed), John von Neumann Institute for Computing, New York
    • Dolg M. Effective core potentials. In: Grotendorst J. (Ed). Modern Methods and Algorithms of Quantum Chemistry Vol. 1 (2000), John von Neumann Institute for Computing, New York 479-508
    • (2000) Modern Methods and Algorithms of Quantum Chemistry , vol.1 , pp. 479-508
    • Dolg, M.1
  • 66
    • 0007149239 scopus 로고
    • A sampling method for determining the lowest eigenvalue and the principal eigenfunction of Schrödinger's equation
    • Donsker M.D., and Kac M. A sampling method for determining the lowest eigenvalue and the principal eigenfunction of Schrödinger's equation. J. Res. Nat. Bur. Standards 44 50 (1950) 551-557
    • (1950) J. Res. Nat. Bur. Standards , vol.44 , Issue.50 , pp. 551-557
    • Donsker, M.D.1    Kac, M.2
  • 67
    • 0003665481 scopus 로고    scopus 로고
    • Doucet A., de Freitas N., Gordon N., and Smith A. (Eds), Springer-Verlag
    • In: Doucet A., de Freitas N., Gordon N., and Smith A. (Eds). Sequential Monte Carlo Methods in Practice (2001), Springer-Verlag
    • (2001) Sequential Monte Carlo Methods in Practice
  • 68
    • 0001593855 scopus 로고
    • Sampling the exact electron distribution by diffusion quantum Monte Carlo
    • East A.L.L., Rothstein S.M., and Vrbik A. Sampling the exact electron distribution by diffusion quantum Monte Carlo. J. Chem. Phys. 89 (1988) 4880
    • (1988) J. Chem. Phys. , vol.89 , pp. 4880
    • East, A.L.L.1    Rothstein, S.M.2    Vrbik, A.3
  • 69
    • 0003870776 scopus 로고
    • English translation of Einstein's original paper, Metheun & Co. Ltd, New York
    • English translation of Einstein's original paper. Einstein A. Investigations in the theory of Brownian Motion (1926), Metheun & Co. Ltd, New York
    • (1926) Investigations in the theory of Brownian Motion
    • Einstein, A.1
  • 70
    • 34547564932 scopus 로고
    • Forces in molecules
    • Feynmann R.P. Forces in molecules. Phys. Rev. 56 (1939) 340
    • (1939) Phys. Rev. , vol.56 , pp. 340
    • Feynmann, R.P.1
  • 71
    • 4243604346 scopus 로고
    • Energy spectrum of the excitations in liquid helium
    • Feynmann R.P., and Cohen M. Energy spectrum of the excitations in liquid helium. Phys. Rev. 102 (1956) 1189
    • (1956) Phys. Rev. , vol.102 , pp. 1189
    • Feynmann, R.P.1    Cohen, M.2
  • 72
    • 0000856859 scopus 로고    scopus 로고
    • Optimal orbitals from energy fluctuations in correlated wave functions
    • Filippi C., and Fahy S. Optimal orbitals from energy fluctuations in correlated wave functions. J. Chem. Phys. 112 (2000) 3532
    • (2000) J. Chem. Phys. , vol.112 , pp. 3532
    • Filippi, C.1    Fahy, S.2
  • 73
    • 0000749144 scopus 로고    scopus 로고
    • Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules
    • Filippi C., and Umrigar C.J. Multiconfiguration wave functions for quantum Monte Carlo calculations of first-row diatomic molecules. J. Chem. Phys. 105 (1996) 213
    • (1996) J. Chem. Phys. , vol.105 , pp. 213
    • Filippi, C.1    Umrigar, C.J.2
  • 74
    • 0003598528 scopus 로고    scopus 로고
    • Interatomic forces and correlated sampling in quantum Monte Carlo
    • Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds), World Scientific
    • Filippi C., and Umrigar C.J. Interatomic forces and correlated sampling in quantum Monte Carlo. In: Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds). Recent Advances in Quantum Monte Carlo Methods, Part II (2002), World Scientific
    • (2002) Recent Advances in Quantum Monte Carlo Methods, Part II
    • Filippi, C.1    Umrigar, C.J.2
  • 76
    • 0013521396 scopus 로고    scopus 로고
    • Quantum Monte Carlo calculations with multi-reference trial wave functions
    • Chapter 5. Lester Jr. W.A. (Ed), World Scientific, Berlin
    • Chapter 5. Flad H.-J., Caffarel M., and Savin A. Quantum Monte Carlo calculations with multi-reference trial wave functions. In: Lester Jr. W.A. (Ed). Recent Advances in Quantum Monte Carlo Methods (1997), World Scientific, Berlin 73-98
    • (1997) Recent Advances in Quantum Monte Carlo Methods , pp. 73-98
    • Flad, H.-J.1    Caffarel, M.2    Savin, A.3
  • 77
    • 0013544130 scopus 로고    scopus 로고
    • Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations
    • Flad H.-J., and Dolg M. Probing the accuracy of pseudopotentials for transition metals in quantum Monte Carlo calculations. J. Chem. Phys. 107 (1997) 7951-7959
    • (1997) J. Chem. Phys. , vol.107 , pp. 7951-7959
    • Flad, H.-J.1    Dolg, M.2
  • 78
    • 0005649662 scopus 로고
    • A systematic study of fixed-node and localization error in quantum Monte Carlo calculations with pseudopotentials for group III elements
    • Flad H.-J., Savin A., and Schultheiss M. A systematic study of fixed-node and localization error in quantum Monte Carlo calculations with pseudopotentials for group III elements. Chem. Phys. Lett. 222 (1994) 274
    • (1994) Chem. Phys. Lett. , vol.222 , pp. 274
    • Flad, H.-J.1    Savin, A.2    Schultheiss, M.3
  • 79
    • 67649653274 scopus 로고    scopus 로고
    • Quantum Monte Carlo study of mercury clusters
    • Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds), World Scientific, Singapore
    • Flad H.-J., Schautz F., Wang Y., and Dolg M. Quantum Monte Carlo study of mercury clusters. In: Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds). Recent Advances in Quantum Monte Carlo Methods, Part II (2002), World Scientific, Singapore
    • (2002) Recent Advances in Quantum Monte Carlo Methods, Part II
    • Flad, H.-J.1    Schautz, F.2    Wang, Y.3    Dolg, M.4
  • 80
    • 0035837880 scopus 로고    scopus 로고
    • Fourth order diffusion Monte Carlo algorithms for solving quantum many-body problems
    • Forbert H.A., and Chin S.A. Fourth order diffusion Monte Carlo algorithms for solving quantum many-body problems. Int. J. Mod. Phys. B 15 (2001) 1752
    • (2001) Int. J. Mod. Phys. B , vol.15 , pp. 1752
    • Forbert, H.A.1    Chin, S.A.2
  • 82
    • 0000981899 scopus 로고
    • Local energy method for electronic energy calculations
    • Frost A.A., Kellog R.E., and Curtis E.A. Local energy method for electronic energy calculations. Rev. Mod. Phys. 32 (1960) 313-317
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 313-317
    • Frost, A.A.1    Kellog, R.E.2    Curtis, E.A.3
  • 83
    • 0007130683 scopus 로고
    • Random-walk approach to mapping nodal regions of N-body wave functions: Ground-state Hartree-Fock wave functions for Li-C
    • Glauser W.A., Brown W.R., Lester Jr. W.A., Bressanini D., Hammond B.L., and Kosykowski M.L. Random-walk approach to mapping nodal regions of N-body wave functions: Ground-state Hartree-Fock wave functions for Li-C. J. Chem. Phys. 97 (1992) 9200
    • (1992) J. Chem. Phys. , vol.97 , pp. 9200
    • Glauser, W.A.1    Brown, W.R.2    Lester Jr., W.A.3    Bressanini, D.4    Hammond, B.L.5    Kosykowski, M.L.6
  • 86
    • 0001072641 scopus 로고    scopus 로고
    • Quantum Monte Carlo binding energies for silicon hydrides
    • Greeff C.W., and Lester Jr. W.A. Quantum Monte Carlo binding energies for silicon hydrides. J. Chem. Phys. 106 (1997) 6412-6417
    • (1997) J. Chem. Phys. , vol.106 , pp. 6412-6417
    • Greeff, C.W.1    Lester Jr., W.A.2
  • 87
    • 0000347454 scopus 로고    scopus 로고
    • A soft Hartree-Fock pseudopotential for carbon with application to quantum Monte Carlo
    • Greeff C.W., and Lester Jr. W.A. A soft Hartree-Fock pseudopotential for carbon with application to quantum Monte Carlo. J. Chem. Phys. 109 (1998) 1607-1612
    • (1998) J. Chem. Phys. , vol.109 , pp. 1607-1612
    • Greeff, C.W.1    Lester Jr., W.A.2
  • 88
    • 0033952622 scopus 로고    scopus 로고
    • Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(3P) + cyclopentadiene
    • Grossman J.C., Lester Jr. W.A., and Louie S.G. Quantum Monte Carlo and density functional theory characterization of 2-cyclopentenone and 3-cyclopentenone formation from O(3P) + cyclopentadiene. J. Amer. Chem. Soc. 122 (2000) 703
    • (2000) J. Amer. Chem. Soc. , vol.122 , pp. 703
    • Grossman, J.C.1    Lester Jr., W.A.2    Louie, S.G.3
  • 89
    • 0042302583 scopus 로고
    • Quantum Monte Carlo determination of electronic and structural properties of Si(n) clusters (n < 20)
    • Grossman J.C., and Mitas L. Quantum Monte Carlo determination of electronic and structural properties of Si(n) clusters (n < 20). Phys. Rev. Lett. 74 (1995) 1323
    • (1995) Phys. Rev. Lett. , vol.74 , pp. 1323
    • Grossman, J.C.1    Mitas, L.2
  • 90
    • 0014705837 scopus 로고
    • A retrospective and prospective survey of the Monte Carlo method
    • Halton J.H. A retrospective and prospective survey of the Monte Carlo method. SIAM Review 12 1 (1970) 1-53
    • (1970) SIAM Review , vol.12 , Issue.1 , pp. 1-53
    • Halton, J.H.1
  • 93
    • 36549104649 scopus 로고
    • Valence quantum Monte Carlo with ab initio effective core potentials
    • Hammond B.L., Reynolds P.J., and Lester Jr. W.A. Valence quantum Monte Carlo with ab initio effective core potentials. J. Chem. Phys. 87 (1987) 1130-1136
    • (1987) J. Chem. Phys. , vol.87 , pp. 1130-1136
    • Hammond, B.L.1    Reynolds, P.J.2    Lester Jr., W.A.3
  • 94
    • 0030219351 scopus 로고    scopus 로고
    • Quantum chemistry and molecular processes
    • Head-Gordon M. Quantum chemistry and molecular processes. J. Phys. Chem. 100 (1996) 13213
    • (1996) J. Phys. Chem. , vol.100 , pp. 13213
    • Head-Gordon, M.1
  • 96
    • 0000489685 scopus 로고
    • Observations on the statistical iteration of matrices
    • Hetherington J.H. Observations on the statistical iteration of matrices. Phys. Rev. A. 30 (1984) 2713
    • (1984) Phys. Rev. A. , vol.30 , pp. 2713
    • Hetherington, J.H.1
  • 97
    • 0034272214 scopus 로고    scopus 로고
    • Estimating the overlap of an approximate with the exact wave function by quantum Monte Carlo methods
    • Hornik M., Snajdr M., and Rothstein S.M. Estimating the overlap of an approximate with the exact wave function by quantum Monte Carlo methods. J. Chem. Phys. 113 (2000) 3496
    • (2000) J. Chem. Phys. , vol.113 , pp. 3496
    • Hornik, M.1    Snajdr, M.2    Rothstein, S.M.3
  • 98
    • 0000078576 scopus 로고    scopus 로고
    • Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations
    • Huang C., Umrigar C.J., and Nightingale M.P. Accuracy of electronic wave functions in quantum Monte Carlo: The effect of high-order correlations. J. Chem. Phys. 107 (1997) 3007
    • (1997) J. Chem. Phys. , vol.107 , pp. 3007
    • Huang, C.1    Umrigar, C.J.2    Nightingale, M.P.3
  • 99
    • 33645865573 scopus 로고    scopus 로고
    • A novel method for optimizing quantum Monte Carlo wave functions
    • Huang H., and Cao Z. A novel method for optimizing quantum Monte Carlo wave functions. J. Chem. Phys. 104 (1996) 1
    • (1996) J. Chem. Phys. , vol.104 , pp. 1
    • Huang, H.1    Cao, Z.2
  • 100
    • 0001615474 scopus 로고    scopus 로고
    • A novel quantum Monte Carlo strategy: Surplus function approach
    • Huang H., Xie Q., Cao Z., Li Z., Yue Z., and Ming L. A novel quantum Monte Carlo strategy: Surplus function approach. J. Chem. Phys. 110 (1999) 3703
    • (1999) J. Chem. Phys. , vol.110 , pp. 3703
    • Huang, H.1    Xie, Q.2    Cao, Z.3    Li, Z.4    Yue, Z.5    Ming, L.6
  • 101
    • 0005547837 scopus 로고    scopus 로고
    • Comment on "Quantum Monte Carlo study of the dipole moment of CO"
    • Huang K.C., Needs R.J., and Rajagopal G. Comment on "Quantum Monte Carlo study of the dipole moment of CO". J. Chem. Phys. 112 (2000) 4419
    • (2000) J. Chem. Phys. , vol.112 , pp. 4419
    • Huang, K.C.1    Needs, R.J.2    Rajagopal, G.3
  • 102
    • 0001372082 scopus 로고    scopus 로고
    • J. Chem. Phys. 110 (1999) 11700
    • (1999) J. Chem. Phys. , vol.110 , pp. 11700
  • 103
    • 0001564933 scopus 로고
    • Optimized trial functions for quantum Monte Carlo
    • Huang S.-Y., Sun Z., and Lester Jr. W.A. Optimized trial functions for quantum Monte Carlo. J. Chem. Phys. 92 (1990) 597
    • (1990) J. Chem. Phys. , vol.92 , pp. 597
    • Huang, S.-Y.1    Sun, Z.2    Lester Jr., W.A.3
  • 105
    • 0008862303 scopus 로고
    • Criteria for goodness for approximate wave functions
    • James H.H., and Coolidge A.S. Criteria for goodness for approximate wave functions. Phys. Rev. 51 (1937) 860-863
    • (1937) Phys. Rev. , vol.51 , pp. 860-863
    • James, H.H.1    Coolidge, A.S.2
  • 106
    • 36149021666 scopus 로고
    • Many-body problem with strong forces
    • Jastrow R. Many-body problem with strong forces. Phys. Rev. 98 (1955) 1479
    • (1955) Phys. Rev. , vol.98 , pp. 1479
    • Jastrow, R.1
  • 107
    • 36149019811 scopus 로고
    • Monte Carlo calculations of the ground state of three- and four-body nuclei
    • Kalos M.H. Monte Carlo calculations of the ground state of three- and four-body nuclei. Phys. Rev. 68 4 (1962)
    • (1962) Phys. Rev. , vol.68 , Issue.4
    • Kalos, M.H.1
  • 108
    • 33847547289 scopus 로고
    • Helium at zero temperature with hard-sphere and other forces
    • Kalos M.H., Levesque D., and Verlet L. Helium at zero temperature with hard-sphere and other forces. Phys. Rev. A 9 (1974) 2178
    • (1974) Phys. Rev. A , vol.9 , pp. 2178
    • Kalos, M.H.1    Levesque, D.2    Verlet, L.3
  • 109
    • 0007149253 scopus 로고    scopus 로고
    • Fermion Monte Carlo
    • Nightingale M.P., and Umrigar C.J. (Eds), Kluwer Academic
    • Kalos M.H., and Pederiva F. Fermion Monte Carlo. In: Nightingale M.P., and Umrigar C.J. (Eds). Quantum Monte Carlo Methods in Physics and Chemistry Vol. 525 (1998), Kluwer Academic 263-286
    • (1998) Quantum Monte Carlo Methods in Physics and Chemistry , vol.525 , pp. 263-286
    • Kalos, M.H.1    Pederiva, F.2
  • 110
    • 0034293934 scopus 로고    scopus 로고
    • Exact Monte Carlo method for continuum fermion systems
    • Kalos M.H., and Pederiva F. Exact Monte Carlo method for continuum fermion systems. Phys. Rev. Lett. 85 (2000) 3547
    • (2000) Phys. Rev. Lett. , vol.85 , pp. 3547
    • Kalos, M.H.1    Pederiva, F.2
  • 111
    • 0033747454 scopus 로고    scopus 로고
    • Fermion Monte Carlo for continuum systems
    • Kalos M.H., and Pederiva F. Fermion Monte Carlo for continuum systems. Physica A 279 (2000) 236
    • (2000) Physica A , vol.279 , pp. 236
    • Kalos, M.H.1    Pederiva, F.2
  • 112
    • 0031256173 scopus 로고    scopus 로고
    • Model fermion Monte Carlo with correlated pairs II
    • Kalos M.H., and Schmidt K.E. Model fermion Monte Carlo with correlated pairs II. J. Stat. Phys. 89 (1997) 425
    • (1997) J. Stat. Phys. , vol.89 , pp. 425
    • Kalos, M.H.1    Schmidt, K.E.2
  • 114
    • 84980086883 scopus 로고
    • On the eigenfunctions of many-particle systems in quantum mechanics
    • Kato T. On the eigenfunctions of many-particle systems in quantum mechanics. Comm. Pure. and Appl. Math. 10 (1957) 151
    • (1957) Comm. Pure. and Appl. Math. , vol.10 , pp. 151
    • Kato, T.1
  • 116
    • 0000373339 scopus 로고
    • Effective potentials in molecular quantum chemistry
    • Krauss M., and Stevens W.J. Effective potentials in molecular quantum chemistry. Annu. Rev. Phys. Chem. 35 (1984) 357
    • (1984) Annu. Rev. Phys. Chem. , vol.35 , pp. 357
    • Krauss, M.1    Stevens, W.J.2
  • 117
    • 0000917346 scopus 로고
    • Effects of three-body and backflow correlations in the two-dimensional electron gas
    • Kwon Y., Ceperley D.M., and Martin R.M. Effects of three-body and backflow correlations in the two-dimensional electron gas. Phys. Rev. B. 48 (1993) 12037
    • (1993) Phys. Rev. B. , vol.48 , pp. 12037
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 118
    • 0001214875 scopus 로고    scopus 로고
    • Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study
    • Kwon Y., Ceperley D.M., and Martin R.M. Effects of backflow correlation in the three-dimensional electron gas: Quantum Monte Carlo study. Phys. Rev. B. 58 (1998) 6800
    • (1998) Phys. Rev. B. , vol.58 , pp. 6800
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 119
    • 0034295175 scopus 로고    scopus 로고
    • Quantum solvation and molecular rotations in superfluid helium clusters
    • Kwon Y., Huang P., Patel M.V., Blume D., and Whaley K.B. Quantum solvation and molecular rotations in superfluid helium clusters. J. Chem. Phys. 113 (2000) 6469
    • (2000) J. Chem. Phys. , vol.113 , pp. 6469
    • Kwon, Y.1    Huang, P.2    Patel, M.V.3    Blume, D.4    Whaley, K.B.5
  • 120
    • 0001546891 scopus 로고    scopus 로고
    • Diffusion quantum Monte Carlo calculation of non-differential properties for atomic ground states
    • Langfelder P., Rothstein S.M., and Vrbik J. Diffusion quantum Monte Carlo calculation of non-differential properties for atomic ground states. J. Chem. Phys. 107 (1997) 8525
    • (1997) J. Chem. Phys. , vol.107 , pp. 8525
    • Langfelder, P.1    Rothstein, S.M.2    Vrbik, J.3
  • 121
    • 0001059327 scopus 로고
    • Quantum Monte Carlo for the electronic structure of atoms and molecules
    • Lester Jr. W.A., and Hammond B.L. Quantum Monte Carlo for the electronic structure of atoms and molecules. Annu. Rev. Phys. Chem. 41 (1990) 283-311
    • (1990) Annu. Rev. Phys. Chem. , vol.41 , pp. 283-311
    • Lester Jr., W.A.1    Hammond, B.L.2
  • 122
    • 0001718549 scopus 로고    scopus 로고
    • Optimization of quantum Monte Carlo wave functions using analytical energy derivatives
    • Lin X., Zhang H., and Rappe A.M. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives. J. Chem. Phys. 112 (2000) 2650
    • (2000) J. Chem. Phys. , vol.112 , pp. 2650
    • Lin, X.1    Zhang, H.2    Rappe, A.M.3
  • 125
    • 0039915178 scopus 로고
    • Model fermion Monte Carlo method with antithetical pairs
    • Liu Z., Zhang S., and Kalos M.H. Model fermion Monte Carlo method with antithetical pairs. Phys. Rev. E 50 (1994) 3220
    • (1994) Phys. Rev. E , vol.50 , pp. 3220
    • Liu, Z.1    Zhang, S.2    Kalos, M.H.3
  • 126
    • 0000965806 scopus 로고
    • Correlation problem in many-electron quantum mechanics
    • Löwdin P.-O. Correlation problem in many-electron quantum mechanics. Adv. Chem. Phys. 2 (1959) 207
    • (1959) Adv. Chem. Phys. , vol.2 , pp. 207
    • Löwdin, P.-O.1
  • 127
    • 0037869982 scopus 로고    scopus 로고
    • Monte Carlo methods in electronic structures for large systems
    • Lüchow A., and Anderson J.B. Monte Carlo methods in electronic structures for large systems. Ann. Rev. Phys. Chem. 51 (2000) 501
    • (2000) Ann. Rev. Phys. Chem. , vol.51 , pp. 501
    • Lüchow, A.1    Anderson, J.B.2
  • 128
    • 0000558833 scopus 로고    scopus 로고
    • First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo
    • Lüchow L., and Anderson J.B. First-row hydrides: Dissociation and ground state energies using quantum Monte Carlo. J. Chem. Phys. 105 (1996) 7573
    • (1996) J. Chem. Phys. , vol.105 , pp. 7573
    • Lüchow, L.1    Anderson, J.B.2
  • 130
    • 0035934533 scopus 로고    scopus 로고
    • On the accuracy of the fixed-node diffusion quantum Monte Carlo method
    • Manten S., and Lüchow A. On the accuracy of the fixed-node diffusion quantum Monte Carlo method. J. Chem. Phys. 115 (2001) 5362
    • (2001) J. Chem. Phys. , vol.115 , pp. 5362
    • Manten, S.1    Lüchow, A.2
  • 131
    • 0032095334 scopus 로고    scopus 로고
    • Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wavefunctions
    • Mazziotti D.A. Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wavefunctions. Phys. Rev. A 57 (1998) 4219
    • (1998) Phys. Rev. A , vol.57 , pp. 4219
    • Mazziotti, D.A.1
  • 132
    • 84984062788 scopus 로고
    • Assessing the quality of a wavefunction using quantum Monte Carlo
    • McDowell K. Assessing the quality of a wavefunction using quantum Monte Carlo. Int. J. Quant. Chem: Quant. Chem. Symp. 15 (1981) 177-181
    • (1981) Int. J. Quant. Chem: Quant. Chem. Symp. , vol.15 , pp. 177-181
    • McDowell, K.1
  • 135
    • 0001406593 scopus 로고
    • The Fock expansion, Kato's cusp conditions, and the exponential Ansatz
    • Meyers C.R., Umrigar C.J., Sethna J.P., and Morgan J.D. The Fock expansion, Kato's cusp conditions, and the exponential Ansatz. Phys. Rev. A 44 (1991) 5537
    • (1991) Phys. Rev. A , vol.44 , pp. 5537
    • Meyers, C.R.1    Umrigar, C.J.2    Sethna, J.P.3    Morgan, J.D.4
  • 136
    • 4544232145 scopus 로고    scopus 로고
    • Diffusion Monte Carlo
    • Nightingale M.P., and Umrigar C.J. (Eds), Kluwer Academic, Budapest
    • Mitas L. Diffusion Monte Carlo. In: Nightingale M.P., and Umrigar C.J. (Eds). Quantum Monte Carlo Methods in Physics and Chemistry Vol. 525 (1998), Kluwer Academic, Budapest 247
    • (1998) Quantum Monte Carlo Methods in Physics and Chemistry , vol.525 , pp. 247
    • Mitas, L.1
  • 137
    • 0001367462 scopus 로고
    • Calculation of ionization-potentials from density matrices and natural functions, and long-range behavior of natural orbitals and electron density
    • Morell M.M., Parr R.G., and Levy M. Calculation of ionization-potentials from density matrices and natural functions, and long-range behavior of natural orbitals and electron density. J. Chem. Phys. 62 (1975) 549
    • (1975) J. Chem. Phys. , vol.62 , pp. 549
    • Morell, M.M.1    Parr, R.G.2    Levy, M.3
  • 138
    • 0347300037 scopus 로고    scopus 로고
    • Monte Carlo optimization of trial wave functions in quantum mechanics and statistical mechanics
    • Chapter 12. Lester Jr. W.A. (Ed), World Scientific, Dordrecht
    • Chapter 12. Nightingale M.P., and Umrigar C.J. Monte Carlo optimization of trial wave functions in quantum mechanics and statistical mechanics. In: Lester Jr. W.A. (Ed). Recent Advances in Quantum Monte Carlo Methods (1997), World Scientific, Dordrecht 201-227
    • (1997) Recent Advances in Quantum Monte Carlo Methods , pp. 201-227
    • Nightingale, M.P.1    Umrigar, C.J.2
  • 139
    • 0035932843 scopus 로고    scopus 로고
    • Quantum Monte Carlo characterization of small Cu-doped silicon clusters: CuSi4 and CuSi6
    • Ovcharenko I.V., Lester Jr. W.A., Xiao C., and Hagelberg F. Quantum Monte Carlo characterization of small Cu-doped silicon clusters: CuSi4 and CuSi6. J. Chem. Phys. 114 (2001) 9028
    • (2001) J. Chem. Phys. , vol.114 , pp. 9028
    • Ovcharenko, I.V.1    Lester Jr., W.A.2    Xiao, C.3    Hagelberg, F.4
  • 140
    • 0242430776 scopus 로고
    • Effective mass of 3He in liquid 4He+
    • Pandharipande V.R., and Itoh N. Effective mass of 3He in liquid 4He+. Phys. Rev. A 8 (1973) 2564
    • (1973) Phys. Rev. A , vol.8 , pp. 2564
    • Pandharipande, V.R.1    Itoh, N.2
  • 141
    • 0001364191 scopus 로고
    • Variational Monte Carlo calculations of ground states of liquid 4He and 3He drops
    • Pandharipande V.R., Pieper S.C., and Wiringa R.B. Variational Monte Carlo calculations of ground states of liquid 4He and 3He drops. Phys. Rev. B 34 (1986) 4571
    • (1986) Phys. Rev. B , vol.34 , pp. 4571
    • Pandharipande, V.R.1    Pieper, S.C.2    Wiringa, R.B.3
  • 142
    • 84952498828 scopus 로고
    • On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics
    • Pangali C., Rao M., and Berne B.J. On the force bias Monte Carlo simulation of water: methodology, optimization and comparison with molecular dynamics. Mol. Phys. 37 (1979) 1773
    • (1979) Mol. Phys. , vol.37 , pp. 1773
    • Pangali, C.1    Rao, M.2    Berne, B.J.3
  • 146
    • 0030217446 scopus 로고    scopus 로고
    • Electron correlation effects in molecules
    • Raghavachari K., and Anderson J.B. Electron correlation effects in molecules. J. Phys. Chem. 100 (1996) 12960
    • (1996) J. Phys. Chem. , vol.100 , pp. 12960
    • Raghavachari, K.1    Anderson, J.B.2
  • 147
    • 0010467544 scopus 로고
    • On the force bias Monte Carlo simulation of simple liquids
    • Rao M., and Berne B.J. On the force bias Monte Carlo simulation of simple liquids. J. Chem. Phys. 71 (1979) 129
    • (1979) J. Chem. Phys. , vol.71 , pp. 129
    • Rao, M.1    Berne, B.J.2
  • 150
    • 0031584249 scopus 로고    scopus 로고
    • Shifted-contour auxiliary-field Monte-Carlo: Circumventing the sign difficulty for electronic structure calculations
    • Rom N., Charutz D.M., and Neuhauser D. Shifted-contour auxiliary-field Monte-Carlo: Circumventing the sign difficulty for electronic structure calculations. Chem. Phys. Lett. 270 (1997) 382
    • (1997) Chem. Phys. Lett. , vol.270 , pp. 382
    • Rom, N.1    Charutz, D.M.2    Neuhauser, D.3
  • 151
    • 34548560910 scopus 로고
    • Statistical error of diffusion Monte Carlo
    • Rothstein S.M., and Vbrik J. Statistical error of diffusion Monte Carlo. J. Comp. Phys. 74 (1988) 127
    • (1988) J. Comp. Phys. , vol.74 , pp. 127
    • Rothstein, S.M.1    Vbrik, J.2
  • 153
    • 0001372082 scopus 로고    scopus 로고
    • Quantum Monte Carlo study of the dipole moment of CO
    • Schautz F., and Flad H.-J. Quantum Monte Carlo study of the dipole moment of CO. J. Chem. Phys. 110 (1999) 11700
    • (1999) J. Chem. Phys. , vol.110 , pp. 11700
    • Schautz, F.1    Flad, H.-J.2
  • 154
    • 0005548471 scopus 로고    scopus 로고
    • Response to "Comment on 'Quantum Monte Carlo study of the dipole moment of CO'"
    • Schautz F., and Flad H.-J. Response to "Comment on 'Quantum Monte Carlo study of the dipole moment of CO'". J. Chem. Phys. 112 (2000) 4421
    • (2000) J. Chem. Phys. , vol.112 , pp. 4421
    • Schautz, F.1    Flad, H.-J.2
  • 155
    • 0005547837 scopus 로고    scopus 로고
    • J. Chem. Phys. 112 (2000) 4419
    • (2000) J. Chem. Phys. , vol.112 , pp. 4419
  • 156
    • 0003396304 scopus 로고    scopus 로고
    • Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds), John Wiley & Sons
    • In: Schleyer P.V.R., Allinger N.L., Clark T., Gasteiger J., Kollman P.A., Schaefer III H.F., and Schreiner P.R. (Eds). The Encyclopedia of Computational Chemistry (1998), John Wiley & Sons
    • (1998) The Encyclopedia of Computational Chemistry
  • 157
    • 4243640127 scopus 로고
    • Variational Monte Carlo calculations of liquid 4He with three-body correlations
    • Schmidt K., Kalos M.H., Lee Ml.A., and Chester G.V. Variational Monte Carlo calculations of liquid 4He with three-body correlations. Phys. Rev. Lett. 45 (1980) 573
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 573
    • Schmidt, K.1    Kalos, M.H.2    Lee, Ml.A.3    Chester, G.V.4
  • 158
  • 159
    • 51249179423 scopus 로고
    • Monte Carlo calculations of atoms and molecules
    • Schmidt K.E., and Moskowitz J.W. Monte Carlo calculations of atoms and molecules. J. Stat. Phys. 43 (1986) 1027
    • (1986) J. Stat. Phys. , vol.43 , pp. 1027
    • Schmidt, K.E.1    Moskowitz, J.W.2
  • 160
    • 0001665402 scopus 로고
    • Correlated Monte Carlo wave functions for the atoms He through Ne
    • Schmidt K.E., and Moskowitz J.W. Correlated Monte Carlo wave functions for the atoms He through Ne. J. Chem. Phys. 93 (1990) 4172
    • (1990) J. Chem. Phys. , vol.93 , pp. 4172
    • Schmidt, K.E.1    Moskowitz, J.W.2
  • 161
    • 12044251509 scopus 로고
    • Recent progress in the field of electron correlation
    • Senatore G., and March N.H. Recent progress in the field of electron correlation. Rev. Mod. Phys. 66 (1994) 445
    • (1994) Rev. Mod. Phys. , vol.66 , pp. 445
    • Senatore, G.1    March, N.H.2
  • 162
    • 0042841748 scopus 로고
    • The solution of the Schrödinger equation in imaginary time by Green's function Monte Carlo, the rigorous sampling of the attractive Coulomb singularity
    • Skinner D.W., Moskowitz J.W., Lee M.A., Schmidt K.E., and Whitlock P.A. The solution of the Schrödinger equation in imaginary time by Green's function Monte Carlo, the rigorous sampling of the attractive Coulomb singularity. J. Chem. Phys. 83 (1985) 4668
    • (1985) J. Chem. Phys. , vol.83 , pp. 4668
    • Skinner, D.W.1    Moskowitz, J.W.2    Lee, M.A.3    Schmidt, K.E.4    Whitlock, P.A.5
  • 163
    • 0012063847 scopus 로고    scopus 로고
    • Histogram filtering: A technique to optimize wave functions for use in Monte Carlo simulations
    • Snajdr M., Dwyer J.R., and Rothstein S.M. Histogram filtering: A technique to optimize wave functions for use in Monte Carlo simulations. J. Chem. Phys. 111 (1999) 9971
    • (1999) J. Chem. Phys. , vol.111 , pp. 9971
    • Snajdr, M.1    Dwyer, J.R.2    Rothstein, S.M.3
  • 165
    • 0000101107 scopus 로고    scopus 로고
    • An ab initio study of TiC with the diffusion quantum Monte Carlo method
    • Sokolova S.A. An ab initio study of TiC with the diffusion quantum Monte Carlo method. Chem. Phys. Lett. 320 (2000) 421-424
    • (2000) Chem. Phys. Lett. , vol.320 , pp. 421-424
    • Sokolova, S.A.1
  • 166
    • 4243203002 scopus 로고    scopus 로고
    • Green's function Monte Carlo with stochastic reconfiguration
    • Sorella S. Green's function Monte Carlo with stochastic reconfiguration. Phys. Rev. Lett. 80 (1998) 4558
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 4558
    • Sorella, S.1
  • 167
    • 0001192132 scopus 로고    scopus 로고
    • Green function Monte Carlo with stochastic reconfiguration: An effective remedy for the sign problem
    • Sorella S., and Capriotti L. Green function Monte Carlo with stochastic reconfiguration: An effective remedy for the sign problem. Phys. Rev. B 61 (2000) 2599
    • (2000) Phys. Rev. B , vol.61 , pp. 2599
    • Sorella, S.1    Capriotti, L.2
  • 171
    • 0001723971 scopus 로고
    • Wave function optimization with a fixed sample in quantum Monte Carlo
    • Sun Z., Huang S.-Y., Barnett R.N., and Lester Jr. W.A. Wave function optimization with a fixed sample in quantum Monte Carlo. J. Chem. Phys. 93 (1990) 5
    • (1990) J. Chem. Phys. , vol.93 , pp. 5
    • Sun, Z.1    Huang, S.-Y.2    Barnett, R.N.3    Lester Jr., W.A.4
  • 172
    • 0003458551 scopus 로고
    • Correlated sampling of Monte Carlo derivatives with iterated-fixed sampling
    • Sun Z., Lester Jr. W.A., and Hammond B.L. Correlated sampling of Monte Carlo derivatives with iterated-fixed sampling. J. Chem. Phys. 97 (1992) 7585
    • (1992) J. Chem. Phys. , vol.97 , pp. 7585
    • Sun, Z.1    Lester Jr., W.A.2    Hammond, B.L.3
  • 173
    • 0003460782 scopus 로고
    • Characteristics of electron movement in variational Monte Carlo simulations
    • Sun Z., Soto M.M., and Lester Jr. W.A. Characteristics of electron movement in variational Monte Carlo simulations. J. Chem. Phys. 100 (1994) 1278
    • (1994) J. Chem. Phys. , vol.100 , pp. 1278
    • Sun, Z.1    Soto, M.M.2    Lester Jr., W.A.3
  • 175
    • 0344609806 scopus 로고
    • Structural optimization in variational quantum Monte Carlo
    • Tanaka S. Structural optimization in variational quantum Monte Carlo. J. Chem. Phys. 100 (1994) 7416
    • (1994) J. Chem. Phys. , vol.100 , pp. 7416
    • Tanaka, S.1
  • 176
    • 67649651198 scopus 로고    scopus 로고
    • Ab initio approach to vibrational properties and quantum dynamics of molecules
    • Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds), World Scientific, New York
    • Tanaka S. Ab initio approach to vibrational properties and quantum dynamics of molecules. In: Rothstein S.M., Lester Jr. W.A., and Tanaka S. (Eds). Recent Advances in Quantum Monte Carlo Methods, Part II (2002), World Scientific, New York
    • (2002) Recent Advances in Quantum Monte Carlo Methods, Part II
    • Tanaka, S.1
  • 178
    • 0001606830 scopus 로고
    • A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule
    • Traynor C.A., Anderson J.B., and Boghosian B.M. A quantum Monte Carlo calculation of the ground state energy of the hydrogen molecule. J. Chem. Phys. 94 (1994) 3657
    • (1994) J. Chem. Phys. , vol.94 , pp. 3657
    • Traynor, C.A.1    Anderson, J.B.2    Boghosian, B.M.3
  • 179
    • 84990717222 scopus 로고
    • Two aspects of quantum Monte Carlo: Determination of accurate wavefunctions and determination of potential energy surfaces of molecules
    • Umrigar C.J. Two aspects of quantum Monte Carlo: Determination of accurate wavefunctions and determination of potential energy surfaces of molecules. Int. J. Quant. Chem. 23 (1989) 217
    • (1989) Int. J. Quant. Chem. , vol.23 , pp. 217
    • Umrigar, C.J.1
  • 180
    • 11944263458 scopus 로고
    • Accelerated Metropolis method
    • Umrigar C.J. Accelerated Metropolis method. Phys. Rev. Lett. 71 (1993) 408
    • (1993) Phys. Rev. Lett. , vol.71 , pp. 408
    • Umrigar, C.J.1
  • 181
    • 36449004763 scopus 로고
    • A diffusion Monte Carlo algorithm with very small time-step error
    • Umrigar C.J., Nightingale M.P., and Runge K.J. A diffusion Monte Carlo algorithm with very small time-step error. J. Chem. Phys. 99 (1993) 2865
    • (1993) J. Chem. Phys. , vol.99 , pp. 2865
    • Umrigar, C.J.1    Nightingale, M.P.2    Runge, K.J.3
  • 182
    • 0001073472 scopus 로고
    • Optimized trial wave functions for quantum Monte Carlo calculations
    • Umrigar C.J., Wilson K.G., and Wilkins J.W. Optimized trial wave functions for quantum Monte Carlo calculations. Phys. Rev. Lett. 60 (1988) 1719-1722
    • (1988) Phys. Rev. Lett. , vol.60 , pp. 1719-1722
    • Umrigar, C.J.1    Wilson, K.G.2    Wilkins, J.W.3
  • 183
    • 0035830268 scopus 로고    scopus 로고
    • Quantum structure and rotational dynamics of HCN in helium clusters
    • Viel A., and Whaley K.B. Quantum structure and rotational dynamics of HCN in helium clusters. J. Chem. Phys. 115 (2001) 10186
    • (2001) J. Chem. Phys. , vol.115 , pp. 10186
    • Viel, A.1    Whaley, K.B.2
  • 184
    • 0001025618 scopus 로고
    • Infinitestimal differential diffusion quantum Monte Carlo: Diatomic molecular properties
    • Vrbik J., Lagare D.A., and Rothstein S.M. Infinitestimal differential diffusion quantum Monte Carlo: Diatomic molecular properties. J. Chem. Phys. 92 (1990) 1221
    • (1990) J. Chem. Phys. , vol.92 , pp. 1221
    • Vrbik, J.1    Lagare, D.A.2    Rothstein, S.M.3
  • 185
    • 0037656838 scopus 로고
    • Infinitestimal differential diffusion quantum Monte Carlo study of diatomic vibrational frequencies
    • Vrbik J., and Rothstein S.M. Infinitestimal differential diffusion quantum Monte Carlo study of diatomic vibrational frequencies. J. Chem. Phys. 96 (1992) 2071
    • (1992) J. Chem. Phys. , vol.96 , pp. 2071
    • Vrbik, J.1    Rothstein, S.M.2
  • 186
    • 33645890085 scopus 로고    scopus 로고
    • Dimensional expansions for atomic systems
    • Tsipis C.A., Popov V.S., Herschbach D.R., and Avery J. (Eds), Kluwer Academic
    • Watson D., Dunn M., Germann T.C., Herschbach D.R., and Goodson D.Z. Dimensional expansions for atomic systems. In: Tsipis C.A., Popov V.S., Herschbach D.R., and Avery J. (Eds). New Methods in Quantum Theory (1996), Kluwer Academic 83
    • (1996) New Methods in Quantum Theory , pp. 83
    • Watson, D.1    Dunn, M.2    Germann, T.C.3    Herschbach, D.R.4    Goodson, D.Z.5
  • 187
  • 189
    • 0005315310 scopus 로고
    • Molecular dynamics and Monte Carlo calculations in statistical mechanics
    • Wood W.W., and Erpenbeck J.J. Molecular dynamics and Monte Carlo calculations in statistical mechanics. Ann. Rev. Phys. Chem. 27 (1976) 319
    • (1976) Ann. Rev. Phys. Chem. , vol.27 , pp. 319
    • Wood, W.W.1    Erpenbeck, J.J.2
  • 190
    • 0346708055 scopus 로고
    • Quantum Monte Carlo method with the model potential
    • Yoshida T., and Iguchi K. Quantum Monte Carlo method with the model potential. J. Chem. Phys. 88 (1988) 1032
    • (1988) J. Chem. Phys. , vol.88 , pp. 1032
    • Yoshida, T.1    Iguchi, K.2
  • 191
    • 3342957563 scopus 로고
    • Exact Monte Carlo calculation for few-electron systems
    • Zhang S., and Kalos M.H. Exact Monte Carlo calculation for few-electron systems. Phys. Rev. Lett. 67 (1991) 3074
    • (1991) Phys. Rev. Lett. , vol.67 , pp. 3074
    • Zhang, S.1    Kalos, M.H.2
  • 192
    • 21144462803 scopus 로고
    • Bilinear quantum Monte Carlo - expectation values and energy differences
    • Zhang S.W., and Kalos M.H. Bilinear quantum Monte Carlo - expectation values and energy differences. J. Stat. Phys. 70 (1993) 515
    • (1993) J. Stat. Phys. , vol.70 , pp. 515
    • Zhang, S.W.1    Kalos, M.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.