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Volumn 1, Issue 3, 2011, Pages 388-402

Quantum Monte Carlo methods

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL MECHANICS; CLASSICAL SIMULATION; COMPUTER RESOURCES; ELECTRON DISTRIBUTIONS; INTERDISCIPLINARY FIELDS; MODEL CALCULATIONS; QUANTUM MECHANICAL; QUANTUM MONTE CARLO METHODS;

EID: 84865460059     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.40     Document Type: Review
Times cited : (77)

References (118)
  • 1
    • 68049084691 scopus 로고    scopus 로고
    • Quantum Monte Carlo for atoms, molecules and solids
    • Lester WA, Mitas L, Hammond B. Quantum Monte Carlo for atoms, molecules and solids. Chem Phys Lett 2009, 478:1.
    • (2009) Chem Phys Lett , vol.478 , pp. 1
    • Lester, W.A.1    Mitas, L.2    Hammond, B.3
  • 2
    • 33645894500 scopus 로고    scopus 로고
    • Quantum Monte Carlo: theory and application to molecular systems
    • Aspuru-Guzik A, Lester WA. Quantum Monte Carlo: theory and application to molecular systems. Adv Quant Chem 2005, 49:209.
    • (2005) Adv Quant Chem , vol.49 , pp. 209
    • Aspuru-Guzik, A.1    Lester, W.A.2
  • 3
    • 0037869982 scopus 로고    scopus 로고
    • Monte Carlo methods in electronic structure for large systems
    • Lüchow A, Anderson JB. Monte Carlo methods in electronic structure for large systems. Annu Rev Phys Chem 2000, 51:501.
    • (2000) Annu Rev Phys Chem , vol.51 , pp. 501
    • Lüchow, A.1    Anderson, J.B.2
  • 8
    • 77956890234 scopus 로고
    • Monte Carlo sampling methods using Markov chains and their applications
    • Hastings WK. Monte Carlo sampling methods using Markov chains and their applications. Biometrika 1970, 57:97.
    • (1970) Biometrika , vol.57 , pp. 97
    • Hastings, W.K.1
  • 9
    • 84968520470 scopus 로고
    • On the product of semigroups of operators
    • Trotter H. On the product of semigroups of operators. Proc Amer Math Soc 1959, 10:545.
    • (1959) Proc Amer Math Soc , vol.10 , pp. 545
    • Trotter, H.1
  • 10
    • 36449004763 scopus 로고
    • A diffusion Monte Carlo algorithm with very small time step errors
    • Umrigar CJ, Nightingale MP, Runge KJ. A diffusion Monte Carlo algorithm with very small time step errors. J Chem Phys 1993, 99:2865.
    • (1993) J Chem Phys , vol.99 , pp. 2865
    • Umrigar, C.J.1    Nightingale, M.P.2    Runge, K.J.3
  • 11
    • 33750991307 scopus 로고    scopus 로고
    • Improved diffusion Monte Carlo propagators for bosonic systems using Itô calculus
    • Håkansson P, Mella M, Bressanini D, Morosi G, Patrone M. Improved diffusion Monte Carlo propagators for bosonic systems using Itô calculus. J Chem Phys 2006, 125:184106.
    • (2006) J Chem Phys , vol.125 , pp. 184106
    • Håkansson, P.1    Mella, M.2    Bressanini, D.3    Morosi, G.4    Patrone, M.5
  • 12
    • 0007075256 scopus 로고
    • Monte-Carlo Solution of Schroedinger's equation
    • Grimm RC, Storer RG. Monte-Carlo Solution of Schroedinger's equation. J Comp Phys 1971, 7:134.
    • (1971) J Comp Phys , vol.7 , pp. 134
    • Grimm, R.C.1    Storer, R.G.2
  • 14
    • 0000489685 scopus 로고
    • Observations on the statistical iteration of matrices
    • Hetherington JH. Observations on the statistical iteration of matrices. Phys Rev A 1984, 30:2713.
    • (1984) Phys Rev A , vol.30 , pp. 2713
    • Hetherington, J.H.1
  • 15
    • 33750635714 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
    • Calandra Buonaura M, 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 1998, 57:11446.
    • (1998) Phys Rev B , vol.57 , pp. 11446
    • Calandra Buonaura, M.1    Sorella, S.2
  • 16
    • 0007806535 scopus 로고    scopus 로고
    • Diffusion Monte Carlo methods with a fixed number of walkers
    • Assaraf R, Caffarel M, Khelif A. Diffusion Monte Carlo methods with a fixed number of walkers. Phys Rev E 2000, 61:4566.
    • (2000) Phys Rev E , vol.61 , pp. 4566
    • Assaraf, R.1    Caffarel, M.2    Khelif, A.3
  • 17
    • 36549103432 scopus 로고
    • Quantum Monte Carlo for molecules-Green's function and nodal release
    • Ceperley DM, Alder BJ. Quantum Monte Carlo for molecules-Green's function and nodal release. J Chem Phys 1984, 81:5833.
    • (1984) J Chem Phys , vol.81 , pp. 5833
    • Ceperley, D.M.1    Alder, B.J.2
  • 18
    • 36449000344 scopus 로고
    • An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential
    • Anderson JB, Traynor CA, Boghosian BM. An exact quantum Monte Carlo calculation of the helium-helium intermolecular potential. J Chem Phys 1993, 99:345.
    • (1993) J Chem Phys , vol.99 , pp. 345
    • Anderson, J.B.1    Traynor, C.A.2    Boghosian, B.M.3
  • 19
    • 0034293934 scopus 로고    scopus 로고
    • Exact Monte Carlo method for continuum fermion systems
    • Kalos MH, Pederiva F. Exact Monte Carlo method for continuum fermion systems. Phys Rev Lett 2000, 85:3547.
    • (2000) Phys Rev Lett , vol.85 , pp. 3547
    • Kalos, M.H.1    Pederiva, F.2
  • 21
    • 27144455719 scopus 로고    scopus 로고
    • Computational complexity and fundamental limitations to fermionic quantum monte carlo simulations
    • Troyer M, Wiese UJ. Computational complexity and fundamental limitations to fermionic quantum monte carlo simulations. Phys Rev Lett 2005, 94:170201.
    • (2005) Phys Rev Lett , vol.94 , pp. 170201
    • Troyer, M.1    Wiese, U.J.2
  • 22
    • 36749106669 scopus 로고
    • Quantum chemistry by random walks
    • Anderson JB. Quantum chemistry by random walks. J Chem Phys 1976, 65:4121.
    • (1976) J Chem Phys , vol.65 , pp. 4121
    • Anderson, J.B.1
  • 23
    • 33644966352 scopus 로고    scopus 로고
    • Approximate and exact nodes of fermionic wavefunctions: coordinate transformations and topologies
    • Bajdich M, Mitas L, Drobny G, Wagner LK. Approximate and exact nodes of fermionic wavefunctions: coordinate transformations and topologies. Phys Rev B 2005, 72:075131.
    • (2005) Phys Rev B , vol.72 , pp. 075131
    • Bajdich, M.1    Mitas, L.2    Drobny, G.3    Wagner, L.K.4
  • 24
    • 33745293918 scopus 로고    scopus 로고
    • Structure of fermion nodes and nodal cells
    • Mitas L. Structure of fermion nodes and nodal cells. Phys Rev Lett 2006, 96:240402.
    • (2006) Phys Rev Lett , vol.96 , pp. 240402
    • Mitas, L.1
  • 26
    • 28344454070 scopus 로고    scopus 로고
    • An investigation of nodal structures and the construction of trial wave functions
    • Bressanini D, Morosi G, Tarasco S. An investigation of nodal structures and the construction of trial wave functions. J Chem Phys 2005, 123:204109.
    • (2005) J Chem Phys , vol.123 , pp. 204109
    • Bressanini, D.1    Morosi, G.2    Tarasco, S.3
  • 27
    • 27144447702 scopus 로고    scopus 로고
    • Unexpected symmetry in the nodal structure of the He atom
    • Bressanini D, Reynolds PJ. Unexpected symmetry in the nodal structure of the He atom. Phys Rev Lett 2005, 95:110201.
    • (2005) Phys Rev Lett , vol.95 , pp. 110201
    • Bressanini, D.1    Reynolds, P.J.2
  • 29
    • 51249176421 scopus 로고
    • The statistical error of Green's function Monte Carlo
    • Ceperley DM. The statistical error of Green's function Monte Carlo. J Stat Phys 1986, 43:815.
    • (1986) J Stat Phys , vol.43 , pp. 815
    • Ceperley, D.M.1
  • 30
    • 36549095180 scopus 로고
    • Relativistic effective potentials in quantum Monte Carlo calculations
    • Hurley MM, Christiansen PA. Relativistic effective potentials in quantum Monte Carlo calculations. J Chem Phys 1987, 86:1069.
    • (1987) J Chem Phys , vol.86 , pp. 1069
    • Hurley, M.M.1    Christiansen, P.A.2
  • 31
    • 36549104649 scopus 로고
    • Valence quantum Monte Carlo with ab initio effective core potentials
    • Hammond BL, Reynolds PJ, Lester WA. Valence quantum Monte Carlo with ab initio effective core potentials. J Chem Phys 1987, 87:1130.
    • (1987) J Chem Phys , vol.87 , pp. 1130
    • Hammond, B.L.1    Reynolds, P.J.2    Lester, W.A.3
  • 32
    • 0000435255 scopus 로고
    • Nonlocal pseudopotentials and diffusion Monte Carlo
    • Mitas L, Shirley EL, Ceperley DM. Nonlocal pseudopotentials and diffusion Monte Carlo. J Chem Phys 1991, 95:3467.
    • (1991) J Chem Phys , vol.95 , pp. 3467
    • Mitas, L.1    Shirley, E.L.2    Ceperley, D.M.3
  • 33
    • 0000347454 scopus 로고    scopus 로고
    • A soft Hartree-Fock pseudopotential for carbon with application to quantum Monte Carlo
    • Greeff CW, Lester WA. A soft Hartree-Fock pseudopotential for carbon with application to quantum Monte Carlo. J Chem Phys 1998, 109:1607.
    • (1998) J Chem Phys , vol.109 , pp. 1607
    • Greeff, C.W.1    Lester, W.A.2
  • 34
    • 0035826619 scopus 로고    scopus 로고
    • Soft pseudopotentials for efficient quantum Monte Carlo calculations: from Be to Ne and Al to Ar
    • Ovcharenko I, Aspuru-Guzik A, Lester WA. Soft pseudopotentials for efficient quantum Monte Carlo calculations: from Be to Ne and Al to Ar. J Chem Phys 2001, 114:7790.
    • (2001) J Chem Phys , vol.114 , pp. 7790
    • Ovcharenko, I.1    Aspuru-Guzik, A.2    Lester, W.A.3
  • 35
    • 22944435873 scopus 로고    scopus 로고
    • Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior
    • Trail JR, Needs RJ. Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior. J Chem Phys 2005, 122:014112.
    • (2005) J Chem Phys , vol.122 , pp. 014112
    • Trail, J.R.1    Needs, R.J.2
  • 36
    • 18744379498 scopus 로고    scopus 로고
    • Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
    • Trail JR, Needs RJ. Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg. J Chem Phys 2005, 122:174109.
    • (2005) J Chem Phys , vol.122 , pp. 174109
    • Trail, J.R.1    Needs, R.J.2
  • 37
    • 34547370584 scopus 로고    scopus 로고
    • Energy-consistent pseudopotentials for quantum Monte Carlo calculations
    • Burkatzki M, Filippi C, Dolg M. Energy-consistent pseudopotentials for quantum Monte Carlo calculations. J Chem Phys 2007, 126:234105.
    • (2007) J Chem Phys , vol.126 , pp. 234105
    • Burkatzki, M.1    Filippi, C.2    Dolg, M.3
  • 38
    • 55349119493 scopus 로고    scopus 로고
    • Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
    • Burkatzki M, Filippi C, Dolg M. Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations. J Chem Phys 2008, 129:164115.
    • (2008) J Chem Phys , vol.129 , pp. 164115
    • Burkatzki, M.1    Filippi, C.2    Dolg, M.3
  • 39
    • 33750472998 scopus 로고    scopus 로고
    • Beyond the locality approximation in the standard diffusion Monte Carlo method
    • Casula M. Beyond the locality approximation in the standard diffusion Monte Carlo method. Phys Rev B 2006, 74:161102.
    • (2006) Phys Rev B , vol.74 , pp. 161102
    • Casula, M.1
  • 40
    • 34548855740 scopus 로고    scopus 로고
    • Accurate forces in quantum Monte Carlo calculations with nonlocal pseudopotentials
    • Badinski A, Needs RJ. Accurate forces in quantum Monte Carlo calculations with nonlocal pseudopotentials. Phys Rev E 2007, 76:036707.
    • (2007) Phys Rev E , vol.76 , pp. 036707
    • Badinski, A.1    Needs, R.J.2
  • 41
    • 49149117049 scopus 로고    scopus 로고
    • Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials
    • Badinski A, Needs RJ. Total forces in the diffusion Monte Carlo method with nonlocal pseudopotentials. Phys Rev B 2008, 78:035134.
    • (2008) Phys Rev B , vol.78 , pp. 035134
    • Badinski, A.1    Needs, R.J.2
  • 42
    • 0001665402 scopus 로고
    • Correlated Monte Carlo wave functions for the atoms He through Ne
    • Schmidt KE, Moskowitz JW. Correlated Monte Carlo wave functions for the atoms He through Ne. J Chem Phys 1990, 93:4172.
    • (1990) J Chem Phys , vol.93 , pp. 4172
    • Schmidt, K.E.1    Moskowitz, J.W.2
  • 43
    • 0014618195 scopus 로고
    • A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy
    • Boys SF, Handy NC. A calculation for the energies and wavefunctions for states of neon with full electronic correlation accuracy. Proc R Soc Lond Ser A 1969, 310:63.
    • (1969) Proc R Soc Lond Ser A , vol.310 , pp. 63
    • Boys, S.F.1    Handy, N.C.2
  • 45
    • 0001073472 scopus 로고
    • Optimized trial wave functions for quantum Monte Carlo calculations
    • Umrigar CJ, Wilson KG, Wilkins JW. Optimized trial wave functions for quantum Monte Carlo calculations. Phys Rev Lett 1988, 60:1719.
    • (1988) Phys Rev Lett , vol.60 , pp. 1719
    • Umrigar, C.J.1    Wilson, K.G.2    Wilkins, J.W.3
  • 46
    • 13944259298 scopus 로고    scopus 로고
    • Jastrow correlation factor for atoms, molecules, and solids
    • Drummond ND, Towler MD, Needs RJ. Jastrow correlation factor for atoms, molecules, and solids. Phys Rev B 2004, 70:235119.
    • (2004) Phys Rev B , vol.70 , pp. 235119
    • Drummond, N.D.1    Towler, M.D.2    Needs, R.J.3
  • 47
    • 0037175368 scopus 로고    scopus 로고
    • A new variational Monte Carlo trial wave function with directional Jastrow functions
    • Riley KE, Anderson JB. A new variational Monte Carlo trial wave function with directional Jastrow functions. Chem Phys Lett 2002, 366:153.
    • (2002) Chem Phys Lett , vol.366 , pp. 153
    • Riley, K.E.1    Anderson, J.B.2
  • 48
    • 0000322085 scopus 로고    scopus 로고
    • Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions
    • Kent PRC, Needs RJ, Rajagopal G. Monte Carlo energy and variance-minimization techniques for optimizing many-body wave functions. Phys Rev B 1999, 59:12344.
    • (1999) Phys Rev B , vol.59 , pp. 12344
    • Kent, P.R.C.1    Needs, R.J.2    Rajagopal, G.3
  • 49
    • 0000558833 scopus 로고    scopus 로고
    • First-row hydrides: dissociation and ground state energies using quantum Monte Carlo
    • Lüchow A, Anderson JB. First-row hydrides: dissociation and ground state energies using quantum Monte Carlo. J Chem Phys 1996, 105:7573.
    • (1996) J Chem Phys , vol.105 , pp. 7573
    • Lüchow, A.1    Anderson, J.B.2
  • 50
    • 0037158125 scopus 로고    scopus 로고
    • Benchmark quantum Monte Carlo calculations
    • Grossman JC. Benchmark quantum Monte Carlo calculations. J Chem Phys 2002, 117:1434.
    • (2002) J Chem Phys , vol.117 , pp. 1434
    • Grossman, J.C.1
  • 51
    • 0012063847 scopus 로고    scopus 로고
    • Histogram filtering: a technique to optimize wave functions for use in Monte Carlo simulations
    • Snajdr M, Dwyer JR, Rothstein SM. Histogram filtering: a technique to optimize wave functions for use in Monte Carlo simulations. J Chem Phys 1999, 111:9971.
    • (1999) J Chem Phys , vol.111 , pp. 9971
    • Snajdr, M.1    Dwyer, J.R.2    Rothstein, S.M.3
  • 52
    • 0035870618 scopus 로고    scopus 로고
    • Erratum: "Histogram filtering-a technique to optimize wave functions for use in Monte Carlo simulations" [J Chem Phys 1999, 111:9971]
    • Snajdr M, Dwyer JR, Rothstein SM. Erratum: "Histogram filtering-a technique to optimize wave functions for use in Monte Carlo simulations" [J Chem Phys 1999, 111:9971] J Chem Phys 2001, 114:6960.
    • (2001) J Chem Phys , vol.114 , pp. 6960
    • Snajdr, M.1    Dwyer, J.R.2    Rothstein, S.M.3
  • 53
    • 0001718549 scopus 로고    scopus 로고
    • Optimization of quantum Monte Carlo wave functions using analytical energy derivatives
    • Lin X, Zhang H, Rappe AM. Optimization of quantum Monte Carlo wave functions using analytical energy derivatives. J Chem Phys 2000, 112:2650.
    • (2000) J Chem Phys , vol.112 , pp. 2650
    • Lin, X.1    Zhang, H.2    Rappe, A.M.3
  • 54
    • 0000856859 scopus 로고    scopus 로고
    • Optimal orbitals from energy fluctuations in correlated wave functions
    • Filippi C, Fahy S. Optimal orbitals from energy fluctuations in correlated wave functions. J Chem Phys 2000, 112:3523.
    • (2000) J Chem Phys , vol.112 , pp. 3523
    • Filippi, C.1    Fahy, S.2
  • 55
    • 0345471362 scopus 로고    scopus 로고
    • Optimization of inhomogeneous electron correlation factors in periodic solids
    • Prendergast D, Bevan D, Fahy S. Optimization of inhomogeneous electron correlation factors in periodic solids. Phys Rev B. 2002, 66:155104.
    • (2002) Phys Rev B , vol.66 , pp. 155104
    • Prendergast, D.1    Bevan, D.2    Fahy, S.3
  • 56
    • 0036492320 scopus 로고    scopus 로고
    • Optimization of configuration interaction coefficients in multideterminant Jastrow-Slater wave functions
    • Schautz F, Fahy S. Optimization of configuration interaction coefficients in multideterminant Jastrow-Slater wave functions. J Chem Phys 2002, 116:3533.
    • (2002) J Chem Phys , vol.116 , pp. 3533
    • Schautz, F.1    Fahy, S.2
  • 57
    • 3042644540 scopus 로고    scopus 로고
    • Optimized Jastrow Slater wave functions for ground and excited states: application to the lowest states of ethene
    • Schautz F, Filippi C. Optimized Jastrow Slater wave functions for ground and excited states: application to the lowest states of ethene. J Chem Phys 2004, 120:10931.
    • (2004) J Chem Phys , vol.120 , pp. 10931
    • Schautz, F.1    Filippi, C.2
  • 58
    • 33745101100 scopus 로고    scopus 로고
    • Simple and efficient approach to the optimization of correlated wave functions
    • Scemama A, Filippi C. Simple and efficient approach to the optimization of correlated wave functions. Phys Rev B 2006, 73:241101.
    • (2006) Phys Rev B , vol.73 , pp. 241101
    • Scemama, A.1    Filippi, C.2
  • 59
    • 4243203002 scopus 로고    scopus 로고
    • Green function Monte Carlo with stochastic reconfiguration
    • Sorella S. Green function Monte Carlo with stochastic reconfiguration. Phys Rev Lett 1998, 80:4558.
    • (1998) Phys Rev Lett , vol.80 , pp. 4558
    • Sorella, S.1
  • 60
    • 4243962253 scopus 로고    scopus 로고
    • Generalized Lanczos algorithm for variational quantum Monte Carlo
    • Sorella S. Generalized Lanczos algorithm for variational quantum Monte Carlo. Phys Rev B. 2001, 64:024512.
    • (2001) Phys Rev B , vol.64 , pp. 024512
    • Sorella, S.1
  • 61
    • 0142020915 scopus 로고    scopus 로고
    • Geminal wave functions with Jastrow correlation: a first application to atoms
    • Casula M, Sorella S. Geminal wave functions with Jastrow correlation: a first application to atoms. J Chem Phys 2003, 119:6500.
    • (2003) J Chem Phys , vol.119 , pp. 6500
    • Casula, M.1    Sorella, S.2
  • 62
    • 8344267875 scopus 로고    scopus 로고
    • Correlated geminal wave function for molecules: an efficient resonating valence bond approach
    • Casula M, Attaccalite C, Sorella S. Correlated geminal wave function for molecules: an efficient resonating valence bond approach. J Chem Phys 2004, 121:7110.
    • (2004) J Chem Phys , vol.121 , pp. 7110
    • Casula, M.1    Attaccalite, C.2    Sorella, S.3
  • 63
    • 28244492733 scopus 로고    scopus 로고
    • Wave function optimization in the variational Monte Carlo method
    • Sorella S. Wave function optimization in the variational Monte Carlo method. Phys Rev B. 2005, 71:241103.
    • (2005) Phys Rev B , vol.71 , pp. 241103
    • Sorella, S.1
  • 64
    • 0035939266 scopus 로고    scopus 로고
    • Optimization of ground- and excited-state Wave Functions and van der Waals clusters
    • Nightingale MP, Melik-Alaverdian V. Optimization of ground- and excited-state Wave Functions and van der Waals clusters. Phys Rev L. 2001, 87:043401.
    • (2001) Phys Rev L , vol.87 , pp. 043401
    • Nightingale, M.P.1    Melik-Alaverdian, V.2
  • 65
    • 33947227272 scopus 로고    scopus 로고
    • Alleviation of the fermion-sign problem by optimization of many-body wave functions
    • Umrigar CJ, Toulouse J, Filippi C, Sorella S, Henning RG. Alleviation of the fermion-sign problem by optimization of many-body wave functions. Phys Rev Lett 2007, 98:110201.
    • (2007) Phys Rev Lett , vol.98 , pp. 110201
    • Umrigar, C.J.1    Toulouse, J.2    Filippi, C.3    Sorella, S.4    Henning, R.G.5
  • 66
    • 33847608703 scopus 로고    scopus 로고
    • Optimization of quantum Monte Carlo wave functions by energy minimization
    • Toulouse J, Umrigar CJ. Optimization of quantum Monte Carlo wave functions by energy minimization. J Chem Phys 2007, 126:084102.
    • (2007) J Chem Phys , vol.126 , pp. 084102
    • Toulouse, J.1    Umrigar, C.J.2
  • 67
    • 43149126594 scopus 로고    scopus 로고
    • Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
    • Toulouse J, Umrigar CJ. Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules. J Chem Phys 2008, 128:174101.
    • (2008) J Chem Phys , vol.128 , pp. 174101
    • Toulouse, J.1    Umrigar, C.J.2
  • 68
    • 45249104582 scopus 로고    scopus 로고
    • Density-density functionals and effective potentials in many-body electronic structure calculations
    • Reboredo FA, Kent PRC. Density-density functionals and effective potentials in many-body electronic structure calculations. Phys Rev B 2008, 77:245110.
    • (2008) Phys Rev B , vol.77 , pp. 245110
    • Reboredo, F.A.1    Kent, P.R.C.2
  • 69
    • 33947588129 scopus 로고    scopus 로고
    • Nodal structure of Schrödinger wave function: general results and specific models
    • Lüchow A, Scott TC. Nodal structure of Schrödinger wave function: general results and specific models. J Phys B 2007, 40:851.
    • (2007) J Phys B , vol.40 , pp. 851
    • Lüchow, A.1    Scott, T.C.2
  • 70
    • 34247219760 scopus 로고    scopus 로고
    • Direct optimization of nodal hypersurfaces in approximate wave functions
    • Lüchow A, Petz R, Scott TC. Direct optimization of nodal hypersurfaces in approximate wave functions. J Chem Phys 2007, 126:144110.
    • (2007) J Chem Phys , vol.126 , pp. 144110
    • Lüchow, A.1    Petz, R.2    Scott, T.C.3
  • 71
    • 0038207573 scopus 로고    scopus 로고
    • On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions
    • Lüchow A, Fink RF. On the systematic improvement of fixed-node diffusion quantum Monte Carlo energies using pair natural orbital CI guide functions. J Chem Phys 2000, 113:8457.
    • (2000) J Chem Phys , vol.113 , pp. 8457
    • Lüchow, A.1    Fink, R.F.2
  • 73
    • 63149124867 scopus 로고    scopus 로고
    • A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π* (CO) transition of the acrolein
    • Bouabça T, Amor NB, Maynau D, Caffarel M. A study of the fixed-node error in quantum Monte Carlo calculations of electronic transitions: The case of the singlet n→π* (CO) transition of the acrolein. J Chem Phys 2009, 130:114107.
    • (2009) J Chem Phys , vol.130 , pp. 114107
    • Bouabça, T.1    Amor, N.B.2    Maynau, D.3    Caffarel, M.4
  • 75
    • 0345098350 scopus 로고    scopus 로고
    • Transcorrelated method for electronic systems coupled with variational Monte Carlo calculation
    • Umezawa N, Tsuneyuki S. Transcorrelated method for electronic systems coupled with variational Monte Carlo calculation. J Chem Phys 2003, 119:10015.
    • (2003) J Chem Phys , vol.119 , pp. 10015
    • Umezawa, N.1    Tsuneyuki, S.2
  • 76
    • 8344278028 scopus 로고    scopus 로고
    • Excited electronic state calculations by the transcorrelated variational Monte Carlo method: application to a helium atom
    • Umezawa N, Tsuneyuki S. Excited electronic state calculations by the transcorrelated variational Monte Carlo method: application to a helium atom. J Chem Phys 2004, 121:7070.
    • (2004) J Chem Phys , vol.121 , pp. 7070
    • Umezawa, N.1    Tsuneyuki, S.2
  • 77
    • 20544460857 scopus 로고    scopus 로고
    • A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: application to atoms from lithium to neon
    • Umezawa N, Tsuneyuki S, Ohno T, Shiraishi K, Chikyow T. A practical treatment for the three-body interactions in the transcorrelated variational Monte Carlo method: application to atoms from lithium to neon. J Chem Phys 2005, 122:224101.
    • (2005) J Chem Phys , vol.122 , pp. 224101
    • Umezawa, N.1    Tsuneyuki, S.2    Ohno, T.3    Shiraishi, K.4    Chikyow, T.5
  • 78
    • 33646384935 scopus 로고    scopus 로고
    • Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation
    • Umezawa N, Chikyow T. Role of the one-body Jastrow factor in the transcorrelated self-consistent field equation. Int J Quantum Chem 2006, 106:1477.
    • (2006) Int J Quantum Chem , vol.106 , pp. 1477
    • Umezawa, N.1    Chikyow, T.2
  • 79
    • 34247599870 scopus 로고    scopus 로고
    • Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions
    • Prasad R, Umezawa N, Domin D, Salomon-Ferrer R, Lester WA. Quantum Monte Carlo study of first-row atoms using transcorrelated variational Monte Carlo trial functions. J Chem Phys 2007, 126:164109.
    • (2007) J Chem Phys , vol.126 , pp. 164109
    • Prasad, R.1    Umezawa, N.2    Domin, D.3    Salomon-Ferrer, R.4    Lester, W.A.5
  • 80
    • 33645682531 scopus 로고    scopus 로고
    • Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations
    • Bajdich M, Mitas L, Drobny G, Wagner LK, Schmidt KE. Pfaffian pairing wave functions in electronic-structure quantum Monte Carlo simulations. Phys Rev Lett 2006, 96:130201.
    • (2006) Phys Rev Lett , vol.96 , pp. 130201
    • Bajdich, M.1    Mitas, L.2    Drobny, G.3    Wagner, L.K.4    Schmidt, K.E.5
  • 81
    • 41449092977 scopus 로고    scopus 로고
    • Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
    • Bajdich M, Mitas L, Wagner LK. Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods. Phys Rev B 2008, 77:115112.
    • (2008) Phys Rev B , vol.77 , pp. 115112
    • Bajdich, M.1    Mitas, L.2    Wagner, L.K.3
  • 82
    • 36149002651 scopus 로고
    • Atomic theory of the two-fluid Model of liquid helium
    • Feynman R. Atomic theory of the two-fluid Model of liquid helium. Phys Rev 1954, 94:262.
    • (1954) Phys Rev , vol.94 , pp. 262
    • Feynman, R.1
  • 83
    • 4243604346 scopus 로고
    • Energy spectrum of the excitations in liquid Helium
    • Feynman R, Cohen M. Energy spectrum of the excitations in liquid Helium. Phys Rev 1956, 102:1189.
    • (1956) Phys Rev , vol.102 , pp. 1189
    • Feynman, R.1    Cohen, M.2
  • 85
    • 0000917346 scopus 로고
    • Effects of three-body and backflow correlations in the two-dimensional electron gas
    • Kwon Y, Ceperley DM, Martin RM. Effects of three-body and backflow correlations in the two-dimensional electron gas. Phys Rev B 1993, 48:12037.
    • (1993) Phys Rev B , vol.48 , pp. 12037
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 86
    • 0001214875 scopus 로고    scopus 로고
    • Effects of backflow correlation in the three-dimensional electron gas: quantum Monte Carlo study
    • Kwon Y, Ceperley DM, Martin RM. Effects of backflow correlation in the three-dimensional electron gas: quantum Monte Carlo study. Phys Rev B 1998, 58:6800.
    • (1998) Phys Rev B , vol.58 , pp. 6800
    • Kwon, Y.1    Ceperley, D.M.2    Martin, R.M.3
  • 87
    • 0347566004 scopus 로고    scopus 로고
    • Backflow correlations for the electron gas and metallic hydrogen
    • Holzmann M, Ceperley DM, Pierleoni C, Esler K. Backflow correlations for the electron gas and metallic hydrogen. Phys Rev E 2003, 68:46707.
    • (2003) Phys Rev E , vol.68 , pp. 46707
    • Holzmann, M.1    Ceperley, D.M.2    Pierleoni, C.3    Esler, K.4
  • 88
    • 19644400749 scopus 로고    scopus 로고
    • Coupled electron-ion Monte Carlo calculations of dense metallic hydrogen
    • Pierleoni C, Ceperley DM, Holzmann M. Coupled electron-ion Monte Carlo calculations of dense metallic hydrogen. Phys Rev Lett 2004, 93:146402.
    • (2004) Phys Rev Lett , vol.93 , pp. 146402
    • Pierleoni, C.1    Ceperley, D.M.2    Holzmann, M.3
  • 89
    • 33845674060 scopus 로고    scopus 로고
    • Inhomogeneous backflow transformations in quantum Monte Carlo calculations
    • Rios PL, Ma A, Drummond ND, Towler MD, Needs RJ. Inhomogeneous backflow transformations in quantum Monte Carlo calculations. Phys Rev E 2006, 74:066701.
    • (2006) Phys Rev E , vol.74 , pp. 066701
    • Rios, P.L.1    Ma, A.2    Drummond, N.D.3    Towler, M.D.4    Needs, R.J.5
  • 91
    • 34848892965 scopus 로고    scopus 로고
    • Dissociation energy of the water dimer from quantum Monte Carlo calculations
    • Gurtubay IG, Needs RJ. Dissociation energy of the water dimer from quantum Monte Carlo calculations. J Chem Phys 2007, 127:124306.
    • (2007) J Chem Phys , vol.127 , pp. 124306
    • Gurtubay, I.G.1    Needs, R.J.2
  • 92
    • 0037436825 scopus 로고    scopus 로고
    • A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
    • Wagner L, Mitas L. A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules. Chem Phys Lett 2003, 370:412.
    • (2003) Chem Phys Lett , vol.370 , pp. 412
    • Wagner, L.1    Mitas, L.2
  • 93
    • 33846423125 scopus 로고    scopus 로고
    • Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
    • Wagner LK, Mitas L. Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo. J Chem Phys 2007, 126:034105.
    • (2007) J Chem Phys , vol.126 , pp. 034105
    • Wagner, L.K.1    Mitas, L.2
  • 94
    • 22944452815 scopus 로고    scopus 로고
    • Performance of the diffusion Monte Carlo method for the first dissociation energies of transition metal carbonyls
    • Diedrich C, Lüchow A, Grimme S. Performance of the diffusion Monte Carlo method for the first dissociation energies of transition metal carbonyls. J Chem Phys 2005, 122:21101.
    • (2005) J Chem Phys , vol.122 , pp. 21101
    • Diedrich, C.1    Lüchow, A.2    Grimme, S.3
  • 95
    • 44949137271 scopus 로고    scopus 로고
    • Vanadium oxide compounds with quantum Monte Carlo
    • Bande A, Lüchow A. Vanadium oxide compounds with quantum Monte Carlo. Phys Chem Chem Phys 2008, 10:3371.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 3371
    • Bande, A.1    Lüchow, A.2
  • 97
    • 34547853736 scopus 로고    scopus 로고
    • Correlated wave functions for the ground and some excited states of the iron atom
    • Buendía E, Gálvez FJ, Sarsa A. Correlated wave functions for the ground and some excited states of the iron atom. J Chem Phys 2006, 124:154101.
    • (2006) J Chem Phys , vol.124 , pp. 154101
    • Buendía, E.1    Gálvez, F.J.2    Sarsa, A.3
  • 99
    • 24944484558 scopus 로고    scopus 로고
    • Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom
    • Caffarel M, Daudey JP, Heully JL, Ramirez-Solis A. Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: spectroscopy of the copper atom. J Chem Phys 2005, 123:094102.
    • (2005) J Chem Phys , vol.123 , pp. 094102
    • Caffarel, M.1    Daudey, J.P.2    Heully, J.L.3    Ramirez-Solis, A.4
  • 100
    • 5444252576 scopus 로고    scopus 로고
    • Excitations in photoactive molecules from quantum Monte Carlo
    • Schautz F, Buda F, Filippi C. Excitations in photoactive molecules from quantum Monte Carlo. J Chem Phys 2004, 121:5836.
    • (2004) J Chem Phys , vol.121 , pp. 5836
    • Schautz, F.1    Buda, F.2    Filippi, C.3
  • 101
  • 102
    • 0042767614 scopus 로고    scopus 로고
    • Quantum Monte Carlo study of singlet-triplet transitions in ethylene
    • Akramine OE, Kollias AC, Lester WA. Quantum Monte Carlo study of singlet-triplet transitions in ethylene. J Chem Phys 2003, 119:1483.
    • (2003) J Chem Phys , vol.119 , pp. 1483
    • Akramine, O.E.1    Kollias, A.C.2    Lester, W.A.3
  • 104
    • 84877841151 scopus 로고    scopus 로고
    • Rydberg states with quantum Monte Carlo
    • In: Anderson JB, Rothstein S, eds. Washington, DC: ACS Proceedings
    • Bande A, Lüchow A. Rydberg states with quantum Monte Carlo. In: Anderson JB, Rothstein S, eds. Recent Advances in Quantum Monte Carlo. Washington, DC: ACS Proceedings; 2007.
    • (2007) Recent Advances in Quantum Monte Carlo
    • Bande, A.1    Lüchow, A.2
  • 107
    • 70349204069 scopus 로고    scopus 로고
    • Absorption Spectrum of the Green fluorescent protein chromophore: a difficult case for ab initio methods?
    • Filippi C, Zaccheddu M, Buda F. Absorption Spectrum of the Green fluorescent protein chromophore: a difficult case for ab initio methods? J Chem Theory Comput 2009, 5:2074.
    • (2009) J Chem Theory Comput , vol.5 , pp. 2074
    • Filippi, C.1    Zaccheddu, M.2    Buda, F.3
  • 108
    • 27144488676 scopus 로고    scopus 로고
    • Electron emission from diamondoids: a diffusion quantum Monte Carlo study
    • Drummond ND, Williamson AJ, Needs RJ, Galli G. Electron emission from diamondoids: a diffusion quantum Monte Carlo study. Phys Rev Lett 2005, 95:096801.
    • (2005) Phys Rev Lett , vol.95 , pp. 096801
    • Drummond, N.D.1    Williamson, A.J.2    Needs, R.J.3    Galli, G.4
  • 109
    • 39249084873 scopus 로고    scopus 로고
    • Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study
    • Healy SB, Filippi C, Kratzer P, Penev E, Scheffler M. Role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study. Phys Rev Lett 2001, 87:016105.
    • (2001) Phys Rev Lett , vol.87 , pp. 016105
    • Healy, S.B.1    Filippi, C.2    Kratzer, P.3    Penev, E.4    Scheffler, M.5
  • 111
    • 33746255882 scopus 로고    scopus 로고
    • Adhesion of single functional groups to individual carbon nanotubes: electronic effects probed by ab initio calculations
    • Cicero G, Grossmann JC, Galli G. Adhesion of single functional groups to individual carbon nanotubes: electronic effects probed by ab initio calculations. Phys Rev B 2006, 74:035425.
    • (2006) Phys Rev B , vol.74 , pp. 035425
    • Cicero, G.1    Grossmann, J.C.2    Galli, G.3
  • 112
    • 33748695821 scopus 로고    scopus 로고
    • Quantum Monte Carlo calculations of the dissociation energy of the water dimer
    • Benedek NA, Snook IK, Towler MD, Needs RJ. Quantum Monte Carlo calculations of the dissociation energy of the water dimer. J Chem Phys 2006, 125:104302.
    • (2006) J Chem Phys , vol.125 , pp. 104302
    • Benedek, N.A.1    Snook, I.K.2    Towler, M.D.3    Needs, R.J.4
  • 113
    • 27644517326 scopus 로고    scopus 로고
    • Weak intermolecular interactions calculated with diffusion Monte Carlo
    • Diedrich C, Lüchow A, Grimme S. Weak intermolecular interactions calculated with diffusion Monte Carlo. J Chem Phys 2005, 123:184106.
    • (2005) J Chem Phys , vol.123 , pp. 184106
    • Diedrich, C.1    Lüchow, A.2    Grimme, S.3
  • 114
    • 33744470857 scopus 로고    scopus 로고
    • Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
    • Jurecka P, Sponer J, Cerny J, Hobza P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs. Phys Chem Chem Phys 2006, 8:1985.
    • (2006) Phys Chem Chem Phys , vol.8 , pp. 1985
    • Jurecka, P.1    Sponer, J.2    Cerny, J.3    Hobza, P.4
  • 115
    • 41249092742 scopus 로고    scopus 로고
    • Toward the exact solution of the electronic Schrd̈ingier Equation for noncovalent molecular interactions: worldwide distributed quantum Monte Carlo calculations
    • Korth M, Lüchow A, Grimme S. Toward the exact solution of the electronic Schrd̈ingier Equation for noncovalent molecular interactions: worldwide distributed quantum Monte Carlo calculations. J Phys Chem A 2008, 112:2004.
    • (2008) J Phys Chem A , vol.112 , pp. 2004
    • Korth, M.1    Lüchow, A.2    Grimme, S.3
  • 116
    • 0348110653 scopus 로고    scopus 로고
    • True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine ... cytosine, adenine ... thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment
    • Jurecka P, Hobza P. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine ... cytosine, adenine ... thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment. J Am Chem Soc 2003, 125:15608.
    • (2003) J Am Chem Soc , vol.125 , pp. 15608
    • Jurecka, P.1    Hobza, P.2
  • 117
    • 34547829330 scopus 로고    scopus 로고
    • Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
    • Sorella S, Casula M, Rocca D. Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods. J Chem Phys 2007, 127:014105.
    • (2007) J Chem Phys , vol.127 , pp. 014105
    • Sorella, S.1    Casula, M.2    Rocca, D.3
  • 118
    • 39849103733 scopus 로고    scopus 로고
    • Anion-pi and pi-pi cooperative interactions regulating the self-assembly of nitrate-triazine-triazine complexes
    • Zaccheddu M, Filippi C, Buda F. Anion-pi and pi-pi cooperative interactions regulating the self-assembly of nitrate-triazine-triazine complexes. J Phys Chem A 2008, 112:1627.
    • (2008) J Phys Chem A , vol.112 , pp. 1627
    • Zaccheddu, M.1    Filippi, C.2    Buda, F.3


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