메뉴 건너뛰기




Volumn 71, Issue 3, 1999, Pages 227-250

Computing a molecule in its environment: A mathematical viewpoint

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84962426317     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)71:3<227::AID-QUA2>3.0.CO;2-8     Document Type: Article
Times cited : (10)

References (171)
  • 3
    • 0346858507 scopus 로고
    • Advances in Biomolecular Simulations
    • Obernai, France
    • American Institute of Physics, Advances in Biomolecular Simulations, AIP Conference Proceedings 239, Obernai, France (1991).
    • (1991) AIP Conference Proceedings , vol.239
  • 6
    • 84962453617 scopus 로고    scopus 로고
    • Approche perturbationnelle de la modélisation photochimique de l'effet de solvant
    • Université Henri Poincaré: Nancy
    • Àngyán, J. G. Approche perturbationnelle de la modélisation photochimique de l'effet de solvant. Habilitation à diriger des recherches; Université Henri Poincaré: Nancy, 1996.
    • (1996) Habilitation À Diriger Des Recherches
    • Àngyán, J.G.1
  • 7
    • 84990666908 scopus 로고
    • Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation
    • Àngyán, J. G. Rayleigh-Schrödinger perturbation theory for nonlinear Schrödinger equations with linear perturbation. Int J Quantum Chem 1993, 47, 469.
    • (1993) Int J Quantum Chem , vol.47 , pp. 469
    • Àngyán, J.G.1
  • 10
    • 0001132384 scopus 로고
    • Spectral and scattering theory of Schrödinger operators related to the Stark effect
    • Avron, J. E.; Herbst, I. W. Spectral and scattering theory of Schrödinger operators related to the Stark effect. Commun Math Phys 1977, 52, 239.
    • (1977) Commun Math Phys , vol.52 , pp. 239
    • Avron, J.E.1    Herbst, I.W.2
  • 11
    • 0004099630 scopus 로고
    • Centre de Physique Les Houches, Les Editions de Physique; Springer: Les Ulis, France
    • Axel, F.; Gratias, D. Ed., Beyond Quasicrystals. Centre de Physique Les Houches, Les Editions de Physique; Springer: Les Ulis, France, 1995.
    • (1995) Beyond Quasicrystals
    • Axel, F.1    Gratias, D.2
  • 12
    • 0000203351 scopus 로고
    • There are no unfilled shells in unrestricted Hartree-Fock theory
    • Bach, V.; Lieb, E. H.; Loss, M.; Solovej, J. P. There are no unfilled shells in unrestricted Hartree-Fock theory. Phys Rev Lett 1994, 72, 2981.
    • (1994) Phys Rev Lett , vol.72 , pp. 2981
    • Bach, V.1    Lieb, E.H.2    Loss, M.3    Solovej, J.P.4
  • 13
    • 0004065777 scopus 로고
    • From Microphysics to Macrophysics
    • Springer-Verlag: Les Ulis, France
    • Balian, R. From Microphysics to Macrophysics; Methods and Applications of Statistical Physics; Springer-Verlag: Les Ulis, France, 1991; Vols. I and II.
    • (1991) Methods and Applications of Statistical Physics , vol.1-2
    • Balian, R.1
  • 14
    • 84961985847 scopus 로고    scopus 로고
    • Quantum calculation of molecular energies and energy gradient in solution by a conductor solvent model
    • Barone, V.; Cossi, M. Quantum calculation of molecular energies and energy gradient in solution by a conductor solvent model. J Phys Chem 1998, A102, 1995.
    • (1998) J Phys Chem , vol.A102 , pp. 1995
    • Barone, V.1    Cossi, M.2
  • 15
    • 0000217807 scopus 로고
    • The Thomas-Fermi-von Weizsäcker theory of atoms and molecules
    • Benguria, R.; Brezis, H.; Lieb, E. H. The Thomas-Fermi-von Weizsäcker theory of atoms and molecules. Commun Math Phys 1981, 79, 167.
    • (1981) Commun Math Phys , vol.79 , pp. 167
    • Benguria, R.1    Brezis, H.2    Lieb, E.H.3
  • 19
    • 0030487547 scopus 로고    scopus 로고
    • A decomposition theorem for wavefunctions in molecular quantum chemistry
    • Bokanowski, O.; Grébert, B. A decomposition theorem for wavefunctions in molecular quantum chemistry. Math Mod Meth Appl Sci 1996, 6, 437.
    • (1996) Math Mod Meth Appl Sci , vol.6 , pp. 437
    • Bokanowski, O.1    Grébert, B.2
  • 20
    • 0030544530 scopus 로고    scopus 로고
    • Deformations of density functions in molecular quantum chemistry
    • Bokanowski, O.; Grébert, B. Deformations of density functions in molecular quantum chemistry. J Math Phys 1996, 37, 1553.
    • (1996) J Math Phys , vol.37 , pp. 1553
    • Bokanowski, O.1    Grébert, B.2
  • 21
    • 0000931091 scopus 로고    scopus 로고
    • Utilization of deformations in molecular quantum chemistry and application to density functional theory
    • Bokanowski, O.; Grébert, B. Utilization of deformations in molecular quantum chemistry and application to density functional theory. Int J Quantum Chem 1998, 68, 221.
    • (1998) Int J Quantum Chem , vol.68 , pp. 221
    • Bokanowski, O.1    Grébert, B.2
  • 23
    • 0031617083 scopus 로고    scopus 로고
    • Fast multipole method for multidimensional integrals
    • Bokanowski, O.; Lemou, M. Fast multipole method for multidimensional integrals C R Acad Sci Ser 1 1998, 105-110.
    • (1998) C R Acad Sci Ser 1 , pp. 105-110
    • Bokanowski, O.1    Lemou, M.2
  • 24
    • 84962414833 scopus 로고    scopus 로고
    • Local approximation for the Hartree-Fock exchange potential: A deformation approach
    • Bokanowski, O.; Mauser, N. Local approximation for the Hartree-Fock exchange potential: A deformation approach. Prepublication IRM de Rennes 98-10 (1998).
    • (1998) Prepublication IRM De Rennes , pp. 98-110
    • Bokanowski, O.1    Mauser, N.2
  • 26
    • 0000563788 scopus 로고    scopus 로고
    • Quantum-classical molecular dynamics as an approximation to full quantum dynamics
    • Bornemann, F. A.; Nettersheim, P.; Scütte, Ch. Quantum-classical molecular dynamics as an approximation to full quantum dynamics. J Chem Phys 1996, 105, 1074.
    • (1996) J Chem Phys , vol.105 , pp. 1074
    • Bornemann, F.A.1    Nettersheim, P.2    Scütte, Ch.3
  • 28
    • 0012509442 scopus 로고
    • Resonances
    • Springer-Verlag: Berlin, Heidelberg
    • Brändas, E.; Elander, N. Eds., Resonances. Lecture Notes in Physics 325; Springer-Verlag: Berlin, Heidelberg, 1989.
    • (1989) Lecture Notes in Physics , vol.325
    • Brändas, E.1    Elander, N.2
  • 29
    • 0002432176 scopus 로고
    • Laser control of chemical reactions
    • Mar.
    • Brumer, P.; Shapiro, M. Laser control of chemical reactions, Sci Am 1995, Mar. 34.
    • (1995) Sci Am , pp. 34
    • Brumer, P.1    Shapiro, M.2
  • 30
    • 84966228956 scopus 로고
    • Existence of a non-trivial solution to a strongly indefinite semilinear equation
    • Buffoni, B.; Jeanjean, L.; Stuart, C. A. Existence of a non-trivial solution to a strongly indefinite semilinear equation. Proc AMS 1993, 119, 179.
    • (1993) Proc AMS , vol.119 , pp. 179
    • Buffoni, B.1    Jeanjean, L.2    Stuart, C.A.3
  • 32
    • 84962382606 scopus 로고
    • Analytical derivatives for molecular solutes. H. Hartree-Fock energy first and second derivatives with respect to nuclear coordinates
    • Cammi, R.; Tomasi, J. Analytical derivatives for molecular solutes. H. Hartree-Fock energy first and second derivatives with respect to nuclear coordinates, J Chem Phys 1994, 101, 3888.
    • (1994) J Chem Phys , vol.101 , pp. 3888
    • Cammi, R.1    Tomasi, J.2
  • 33
    • 84962441321 scopus 로고    scopus 로고
    • Thèse (l'Ecole Nationale des Ponts et Chaussées, in preparation)
    • Cancès, E. Thèse (l'Ecole Nationale des Ponts et Chaussées, in preparation).
    • Cancès, E.1
  • 34
    • 0032377361 scopus 로고
    • On the perturbation method for some nonlinear quantum chemistry models
    • Cancès, E.; Le Bris, C. On the perturbation method for some nonlinear quantum chemistry models. Math Mod Meth Appl Sci 1988, 8, 55.
    • (1988) Math Mod Meth Appl Sci , vol.8 , pp. 55
    • Cancès, E.1    Le Bris, C.2
  • 35
    • 84962462083 scopus 로고    scopus 로고
    • On the time-dependent electronic Hartree-Fock equations coupled with a classical nuclear dynamics
    • to appear
    • Cancès, E.; Le Bris, C. On the time-dependent electronic Hartree-Fock equations coupled with a classical nuclear dynamics. Math Mod Meth Appl Sci, to appear.
    • Math Mod Meth Appl Sci
    • Cancès, E.1    Le Bris, C.2
  • 36
    • 84962462076 scopus 로고    scopus 로고
    • Integral equation methods for molecular scale calculations in the liquid phase
    • to appear
    • Cancès, E.; Le Bris, C.; Mennucci, B.; Tomasi, J. Integral equation methods for molecular scale calculations in the liquid phase. Math Mod Meth Appl Sci, to appear.
    • Math Mod Meth Appl Sci
    • Cancès, E.1    Le Bris, C.2    Mennucci, B.3    Tomasi, J.4
  • 38
    • 84962444696 scopus 로고    scopus 로고
    • New applications of integral equation methods for solvation continuum models: Ionic solutions and liquid crystals
    • to appear.
    • Cancès, E.; Mennucci, B. New applications of integral equation methods for solvation continuum models: Ionic solutions and liquid crystals. J Math Chem, to appear.
    • J Math Chem
    • Cancès, E.1    Mennucci, B.2
  • 39
    • 0000672841 scopus 로고    scopus 로고
    • Analytical derivatives for geometry optimization in solvation continuum models
    • Cancès, E.; Mennucci, B. Analytical derivatives for geometry optimization in solvation continuum models. J Chem Phys 1998, 109, 249.
    • (1998) J Chem Phys , vol.109 , pp. 249
    • Cancès, E.1    Mennucci, B.2
  • 40
    • 0031209054 scopus 로고    scopus 로고
    • A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to Isotropic and anisotropic dielectrics
    • Cancès, E.; Mennucci, B.; Tomasi, J. A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to Isotropic and anisotropic dielectrics. J Chem Phys 1997, 107, 3032.
    • (1997) J Chem Phys , vol.107 , pp. 3032
    • Cancès, E.1    Mennucci, B.2    Tomasi, J.3
  • 41
    • 4243606192 scopus 로고
    • Unified approach for molecular dynamics and density function theory
    • Car, R.; Parrinello, M. Unified approach for molecular dynamics and density function theory. Phys Rev Lett 1985, 55, 2471.
    • (1985) Phys Rev Lett , vol.55 , pp. 2471
    • Car, R.1    Parrinello, M.2
  • 43
    • 0000935614 scopus 로고    scopus 로고
    • Limite thermodynamique pour des modèles de type Thomas-Fermi
    • Catto, I.; Le Bris, C.; Lions, P.-L. Limite thermodynamique pour des modèles de type Thomas-Fermi. Comp Rend Acad Sci t 322, Ser 1 1996, 357.
    • (1996) Comp Rend Acad Sci , vol.322 , Issue.1 SER. , pp. 357
    • Catto, I.1    Le Bris, C.2    Lions, P.-L.3
  • 45
    • 84962444737 scopus 로고    scopus 로고
    • Sur la limite thermodynamique pour des modèles de type Hartree-Fock
    • to appear
    • Catto, I.; Le Bris, C.; Lions, P.-L. Sur la limite thermodynamique pour des modèles de type Hartree-Fock. Comp Rend Acad Sci Sér 1, to appear.
    • Comp Rend Acad Sci Sér , vol.1
    • Catto, I.1    Le Bris, C.2    Lions, P.-L.3
  • 47
    • 84962444729 scopus 로고
    • Binding of atoms and stability of molecules in Hartree and Thomas-Fermi type theories
    • Catto, I.; Lions, P.-L. Binding of atoms and stability of molecules in Hartree and Thomas-Fermi type theories. Comm Part Diff Eq, 1992, 1993, Parts 1-4.
    • (1992) Comm Part Diff Eq , vol.1993 PARTS , pp. 1-4
    • Catto, I.1    Lions, P.-L.2
  • 48
    • 36749120638 scopus 로고
    • Global existence of solutions to the Cauchy problem for time-dependent Hartree equations
    • Chadam, J. M.; Glassey, R. T. Global existence of solutions to the Cauchy problem for time-dependent Hartree equations. J Math Phys 1975, 16, 1122.
    • (1975) J Math Phys , vol.16 , pp. 1122
    • Chadam, J.M.1    Glassey, R.T.2
  • 49
    • 11744371485 scopus 로고
    • A comparative study of density functional models to estimate molecular atomization energies
    • Clementi, E.; Chakraverty, S. A comparative study of density functional models to estimate molecular atomization energies. J Chem Phys 1990, 93, 2591.
    • (1990) J Chem Phys , vol.93 , pp. 2591
    • Clementi, E.1    Chakraverty, S.2
  • 50
    • 0029735801 scopus 로고    scopus 로고
    • From atoms to large chemical systems with computational chemistry. Synthesis on theoretical methods and computational techniques
    • Clementi, E.; Corongiu, G. From atoms to large chemical systems with computational chemistry. Synthesis on theoretical methods and computational techniques. Rev Instit Fr Petrol 1996, 51, 1.
    • (1996) Rev Instit Fr Petrol , vol.51 , pp. 1
    • Clementi, E.1    Corongiu, G.2
  • 51
    • 85008980591 scopus 로고
    • Some time-dependent Hartree equations
    • Davies, E. B. Some time-dependent Hartree equations. Ann Inst H Poincare 1979, 31, 319.
    • (1979) Ann Inst H Poincare , vol.31 , pp. 319
    • Davies, E.B.1
  • 52
    • 0031514658 scopus 로고    scopus 로고
    • Computing a molecule: A mathematical viewpoint
    • Defranceschi, M.; Le Bris, C. Computing a molecule: A mathematical viewpoint, J Math Chem 1997, 21, 1.
    • (1997) J Math Chem , vol.21 , pp. 1
    • Defranceschi, M.1    Le Bris, C.2
  • 53
    • 84964113364 scopus 로고
    • Numerical simulation of molecular properties in the chemical industry, in Science and Engineering on Cray Supercomputers
    • Minneapolis
    • Dixon, D. A. Numerical simulation of molecular properties in the chemical industry, in Science and Engineering on Cray Supercomputers, Proceedings of the Third International Symposium, Minneapolis (1987).
    • (1987) Proceedings of the Third International Symposium
    • Dixon, D.A.1
  • 56
    • 3042986444 scopus 로고    scopus 로고
    • Stationary solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac equations
    • Esteban, M. J.; Georgiev, V.; Séré, E. Stationary solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac equations. Calc Var 1996, 4, 265.
    • (1996) Calc Var , vol.4 , pp. 265
    • Esteban, M.J.1    Georgiev, V.2    Séré, E.3
  • 57
    • 1542429013 scopus 로고    scopus 로고
    • Bound-state solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac systems
    • Esteban, M. J.; Georgiev, V.; Séré, E. Bound-state solutions of the Maxwell-Dirac and the Klein-Gordon-Dirac systems, Lett Math Phys 1996, 38, 217.
    • (1996) Lett Math Phys , vol.38 , pp. 217
    • Esteban, M.J.1    Georgiev, V.2    Séré, E.3
  • 59
    • 3042928445 scopus 로고
    • Existence de solutions stationnaires pour l'équation de Dirac non linéaire et le système de Dirac-Poisson
    • Esteban, M. J.; Séré, E. Existence de solutions stationnaires pour l'équation de Dirac non linéaire et le système de Dirac-Poisson, C R Acad Sci Ser I 1994, 319, 1213.
    • (1994) C R Acad Sci Ser I , vol.319 , pp. 1213
    • Esteban, M.J.1    Séré, E.2
  • 60
    • 0039088429 scopus 로고
    • Stationary states of the nonlinear Dirac equation: A variational approach
    • Esteban, M. J.; Séré, E. Stationary states of the nonlinear Dirac equation: A variational approach, Commun Math Phys 1995, 171, 323.
    • (1995) Commun Math Phys , vol.171 , pp. 323
    • Esteban, M.J.1    Séré, E.2
  • 61
    • 0009019766 scopus 로고    scopus 로고
    • Existence and multiplicity of solutions for linear and nonlinear Dirac problems
    • Esteban, M. J.; Séré, E. Existence and multiplicity of solutions for linear and nonlinear Dirac problems. CRM Proceed Lecture Notes 1997, 12.
    • (1997) CRM Proceed Lecture Notes , pp. 12
    • Esteban, M.J.1    Séré, E.2
  • 63
    • 0040399411 scopus 로고
    • A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions
    • Facelli, J. C.; Contreras, R. H. A general relation between the intrinsic convergence properties of SCF Hartree-Fock calculations and the stability conditions of their solutions. J Chem Phys 1983, 79, 3421.
    • (1983) J Chem Phys , vol.79 , pp. 3421
    • Facelli, J.C.1    Contreras, R.H.2
  • 65
    • 0010184789 scopus 로고
    • The thermodynamic limit for a crystal
    • Fefferman, C. The thermodynamic limit for a crystal. Commun Math Phys 1985, 98, 289.
    • (1985) Commun Math Phys , vol.98 , pp. 289
    • Fefferman, C.1
  • 67
    • 84962453699 scopus 로고
    • Numerical simulations for industrial chemical research
    • Springer: New York
    • Friedman, A. Numerical simulations for industrial chemical research, in Mathematics in Industrial Problems, IMA 38; Springer: New York, 1991.
    • (1991) Mathematics in Industrial Problems, IMA , vol.38
    • Friedman, A.1
  • 70
    • 0001045012 scopus 로고
    • Molecular integrals over Gaussian basis functions
    • Gill, P. M. W. Molecular integrals over Gaussian basis functions, Adv Quantum Chem 1994, 25, 141.
    • (1994) Adv Quantum Chem , vol.25 , pp. 141
    • Gill, P.M.W.1
  • 71
    • 85050669204 scopus 로고
    • The global Cauchy problem for the nonlinear equation revisited
    • Ginibre, J.; Velo, G. The global Cauchy problem for the nonlinear equation revisited. Ann Inst H Poincaré, Anal Non Line 1985, 2, 309.
    • (1985) Ann Inst H Poincaré, Anal Non Line , vol.2 , pp. 309
    • Ginibre, J.1    Velo, G.2
  • 72
    • 0040993570 scopus 로고
    • Thomas-Fermi theory with an external magnetic field
    • Goldstein, J. A.; Rieder, G. R. Thomas-Fermi theory with an external magnetic field. J Math Phys 1991, 32, 2907.
    • (1991) J Math Phys , vol.32 , pp. 2907
    • Goldstein, J.A.1    Rieder, G.R.2
  • 73
    • 84972502489 scopus 로고
    • Thomas-Fermi theory with magnetic fields and the Fermi-Amaldi correction
    • Goldstein, G. R.; Goldstein, J. A.; Jia, W. Thomas-Fermi theory with magnetic fields and the Fermi-Amaldi correction. Diff Int Eq 1995, 8, 1305.
    • (1995) Diff Int Eq , vol.8 , pp. 1305
    • Goldstein, G.R.1    Goldstein, J.A.2    Jia, W.3
  • 74
    • 0000298291 scopus 로고    scopus 로고
    • On the generality of optimal control theory for laser-induced control field design
    • Gross, P.; Rabitz, H. On the generality of optimal control theory for laser-induced control field design. J Chem Phys 1996, 105, 1299.
    • (1996) J Chem Phys , vol.105 , pp. 1299
    • Gross, P.1    Rabitz, H.2
  • 75
    • 3342989946 scopus 로고    scopus 로고
    • Crossing the interface between chemistry and mathematics
    • Hagedorn, G. A. Crossing the interface between chemistry and mathematics. Not AMS Mar 1996; p 297.
    • (1996) Not AMS Mar , pp. 297
    • Hagedorn, G.A.1
  • 76
    • 0002241894 scopus 로고
    • A time-dependent Born-Oppenheimer approximation
    • Hagedorn, G. A. A time-dependent Born-Oppenheimer approximation. Commun Math Phys 1980, 77, 77.
    • (1980) Commun Math Phys , vol.77 , pp. 77
    • Hagedorn, G.A.1
  • 78
    • 0001380570 scopus 로고
    • Dilation analyticity in constant electric field, I: The two body problem
    • Herbst, I. Dilation analyticity in constant electric field, I: The two body problem. Commun Math Phys 1979, 64, 279.
    • (1979) Commun Math Phys , vol.64 , pp. 279
    • Herbst, I.1
  • 79
    • 0040336158 scopus 로고
    • Spectral analysis of N-body Stark Hamiltonians
    • Herbst, I.; Moller, J. S.; Skibsted, E. Spectral analysis of N-body Stark Hamiltonians. Commun Math Phys 1995, 174, 261.
    • (1995) Commun Math Phys , vol.174 , pp. 261
    • Herbst, I.1    Moller, J.S.2    Skibsted, E.3
  • 80
    • 0004577438 scopus 로고
    • Dilation analyticity in constant electric field, II: N-boby problem, Borel summability
    • Herbst, I.; Simon, B. Dilation analyticity in constant electric field, II: N-boby problem, Borel summability. Commun Math Phys 1981, 80, 181.
    • (1981) Commun Math Phys , vol.80 , pp. 181
    • Herbst, I.1    Simon, B.2
  • 82
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous electron gas. Phys Rev B 1964, 136, 864.
    • (1964) Phys Rev B , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 83
    • 0029016182 scopus 로고
    • Classical electrostatics in biology and chemistry
    • Honig, B.; Nicholls, A. Classical electrostatics in biology and chemistry. Science 1995, 268, 1144.
    • (1995) Science , vol.268 , pp. 1144
    • Honig, B.1    Nicholls, A.2
  • 84
    • 36749114459 scopus 로고
    • On the controlability of quantum-mechanical systems
    • Huang, G. M.; Tarn, T. J.; Clark, J. W. On the controlability of quantum-mechanical systems. J Math Phys 1983, 24, 2608.
    • (1983) J Math Phys , vol.24 , pp. 2608
    • Huang, G.M.1    Tarn, T.J.2    Clark, J.W.3
  • 85
    • 84971166956 scopus 로고
    • On the Schrödinger equation with time-dependent electric fields
    • Iorio, Jr., R. J.; Marchesin, D. On the Schrödinger equation with time-dependent electric fields. Proc R Soc Edinb 1984, 96, 117.
    • (1984) Proc R Soc Edinb , vol.96 , pp. 117
    • Iorio Jr., R.J.1    Marchesin, D.2
  • 87
    • 51149210200 scopus 로고
    • The density functional formalism, its applications and prospects
    • Jones, R. O.; Gunnarsson, O. The density functional formalism, its applications and prospects. Rev Mod Phys 1989, 61, 689.
    • (1989) Rev Mod Phys , vol.61 , pp. 689
    • Jones, R.O.1    Gunnarsson, O.2
  • 88
    • 0346227955 scopus 로고
    • Time dependent coupled perturbed Hartree-Fock theory for frequency dependent nonlinear phenomena
    • IBM: Kingston, NY
    • Karna, S. P.; Dupuis, M. Time dependent coupled perturbed Hartree-Fock theory for frequency dependent nonlinear phenomena. IBM report; IBM: Kingston, NY, 1990.
    • (1990) IBM Report
    • Karna, S.P.1    Dupuis, M.2
  • 91
    • 0002837215 scopus 로고
    • The convergence of the Raighley-Ritz method in quantum chemistry. 1 - The criteria of convergence
    • Klahn, B.; Bingel, W. E. The convergence of the Raighley-Ritz method in quantum chemistry. 1 - The criteria of convergence. Theor Chem Acta 1977, 44, 9.
    • (1977) Theor Chem Acta , vol.44 , pp. 9
    • Klahn, B.1    Bingel, W.E.2
  • 92
    • 0002326906 scopus 로고
    • The convergence of the Raighley-Ritz method in quantum chemistry. 2 - Investigation of the convergence for special systems of Slater, Gauss, and two-electrons functions
    • Klahn, B.; Bingel, W. E. The convergence of the Raighley-Ritz method in quantum chemistry. 2 - Investigation of the convergence for special systems of Slater, Gauss, and two-electrons functions. Theor Chem Acta 1977, 44, 27.
    • (1977) Theor Chem Acta , vol.44 , pp. 27
    • Klahn, B.1    Bingel, W.E.2
  • 93
    • 84961980743 scopus 로고
    • COSMO: A new approach to dielectric screening in solvents with expressions for the screening energy and its gradient
    • Klamt, A.; Schüürmann, G. COSMO: A new approach to dielectric screening in solvents with expressions for the screening energy and its gradient. J Chem Soc Perkin Trans 1993, 2 799.
    • (1993) J Chem Soc Perkin Trans , vol.2 , pp. 799
    • Klamt, A.1    Schüürmann, G.2
  • 94
    • 84990710985 scopus 로고
    • Linear integrability of wavefunctions
    • Koga, T.; Thakkar, A. J. Linear integrability of wavefunctions. Int J Quantum Chem 1988, 34, 103.
    • (1988) Int J Quantum Chem , vol.34 , pp. 103
    • Koga, T.1    Thakkar, A.J.2
  • 95
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation effects. Phys Rev A 1965, 140, 1133.
    • (1965) Phys Rev A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 97
    • 67650274801 scopus 로고
    • Global methods to improve control and optimal control of resonance interaction of light and matter
    • June 13-14, 1988, Sophia-Antipolis, France; Springer-Verlag: Berlin, Heidelberg
    • Krotov, V. F. Global methods to improve control and optimal control of resonance interaction of light and matter, in Lectures Notes in Control and Information Sciences 121, Proceedings of the Bellman Continuum Workshop; June 13-14, 1988, Sophia-Antipolis, France; Springer-Verlag: Berlin, Heidelberg, 1989; pp 267-298.
    • (1989) Lectures Notes in Control and Information Sciences 121, Proceedings of the Bellman Continuum Workshop , pp. 267-298
    • Krotov, V.F.1
  • 99
    • 0014479341 scopus 로고
    • Existence of thermodynamics for real matter with Coulomb forces
    • Lebowitx, J. L.; Lieb, E. H. Existence of thermodynamics for real matter with Coulomb forces. Phys Rev Lett 1969, 22, 631.
    • (1969) Phys Rev Lett , vol.22 , pp. 631
    • Lebowitx, J.L.1    Lieb, E.H.2
  • 100
    • 84972535447 scopus 로고
    • Some results on the Thomas-Fermi-Dirac-von Wiezsäcker model
    • Le Bris, C. Some results on the Thomas-Fermi-Dirac-von Wiezsäcker model, Diff Integr Eq 1993, 6, 337.
    • (1993) Diff Integr Eq , vol.6 , pp. 337
    • Le Bris, C.1
  • 101
    • 85012263413 scopus 로고
    • A general approach for multiconfiguration methods in quantum molecular chemistry
    • Le Bris, C. A general approach for multiconfiguration methods in quantum molecular chemistry. Ann Inst Henri Poincaré Anal Non Line 1994, 11, 441.
    • (1994) Ann Inst Henri Poincaré Anal Non Line , vol.11 , pp. 441
    • Le Bris, C.1
  • 102
    • 3342978012 scopus 로고
    • On the spin polarized Thomas-Fermi model with the Fermi-Amaldi correction
    • Le Bris, C. On the spin polarized Thomas-Fermi model with the Fermi-Amaldi correction. Nonlin Anal Theory Methods Appl 1995, 25, 669.
    • (1995) Nonlin Anal Theory Methods Appl , vol.25 , pp. 669
    • Le Bris, C.1
  • 105
    • 0028485385 scopus 로고
    • The immersed interface method for elliptic equations with discontinuous coefficients and singular sources
    • Leveque, R. J.; Li, Z. The immersed interface method for elliptic equations with discontinuous coefficients and singular sources. SIAM J Num Anal 1994, 31, 1019.
    • (1994) SIAM J Num Anal , vol.31 , pp. 1019
    • Leveque, R.J.1    Li, Z.2
  • 107
    • 51149214209 scopus 로고
    • The stability of matter
    • Lieb, E. H. The stability of matter. Rev Mod Phys 1976, 48, 553.
    • (1976) Rev Mod Phys , vol.48 , pp. 553
    • Lieb, E.H.1
  • 108
    • 33847043281 scopus 로고
    • Thomas-Fermi and related theories of atoms and molecules
    • Lieb, E. H. Thomas-Fermi and related theories of atoms and molecules. Rev Mod Phys 1981, 53, 603.
    • (1981) Rev Mod Phys , vol.53 , pp. 603
    • Lieb, E.H.1
  • 109
    • 0000681089 scopus 로고
    • A Variational principle for many-fermion systems
    • Lieb, E. H. A Variational principle for many-fermion systems. Phys Rev Lett 1981, 46, 457. Ibid Errata 1981, 47, 69.
    • (1981) Phys Rev Lett , vol.46 , pp. 457
    • Lieb, E.H.1
  • 110
    • 85034556710 scopus 로고
    • Errata
    • Lieb, E. H. A Variational principle for many-fermion systems. Phys Rev Lett 1981, 46, 457. Ibid Errata 1981, 47, 69.
    • (1981) Phys Rev Lett , vol.47 , pp. 69
  • 111
    • 84990669494 scopus 로고
    • Density functional for Coulomb systems
    • Lieb, E. H. Density functional for Coulomb systems. Int J Quantum Chem 1983, 24, 243.
    • (1983) Int J Quantum Chem , vol.24 , pp. 243
    • Lieb, E.H.1
  • 113
    • 0039326621 scopus 로고
    • The constitution of matter: Existence of thermodynamics for systems composed of electrons and nuclei
    • Lieb, E. H.; Lebowitx, J. L. The constitution of matter: existence of thermodynamics for systems composed of electrons and nuclei. Adv Math 1972, 9, 316.
    • (1972) Adv Math , vol.9 , pp. 316
    • Lieb, E.H.1    Lebowitx, J.L.2
  • 114
    • 0010204118 scopus 로고
    • Lectures on the Thermodynamic Limit for Coulomb Systems
    • Springer: New York
    • Lieb, E. H.; Lebowitz, J. L. Lectures on the Thermodynamic Limit for Coulomb Systems. Springer Lecture Notes in Physics 20; Springer: New York, 1973; pp 136-161.
    • (1973) Springer Lecture Notes in Physics , vol.20 , pp. 136-161
    • Lieb, E.H.1    Lebowitz, J.L.2
  • 115
    • 33846040104 scopus 로고
    • The Thomas-Fermi theory of atoms, molecules and solids
    • Lieb, E. H.; Simon, B. The Thomas-Fermi theory of atoms, molecules and solids. Adv Math 1977, 23, 22.
    • (1977) Adv Math , vol.23 , pp. 22
    • Lieb, E.H.1    Simon, B.2
  • 116
    • 0000368619 scopus 로고
    • The Hartree-Fock theory for Coulomb systems
    • Lieb, E. H.; Simon, B. The Hartree-Fock theory for Coulomb systems. Commun Math Phys 1977, 53, 185.
    • (1977) Commun Math Phys , vol.53 , pp. 185
    • Lieb, E.H.1    Simon, B.2
  • 118
    • 3343024497 scopus 로고
    • On the Foundation of the Optimal Control of Distributed Systems
    • Springer: New York
    • Lions, J.-L. On the Foundation of the Optimal Control of Distributed Systems. Lecture Notes in Control and Information Science, 22; Springer: New York, 1980.
    • (1980) Lecture Notes in Control and Information Science , vol.22
    • Lions, J.-L.1
  • 119
    • 0023966723 scopus 로고
    • Exact controllability, stabilization and perturbations for distributed systems
    • Lions, J.-L. Exact controllability, stabilization and perturbations for distributed systems. SIAM Rev 1988, 30, 1.
    • (1988) SIAM Rev , vol.30 , pp. 1
    • Lions, J.-L.1
  • 120
    • 85030719142 scopus 로고
    • The concentration-compactness principle in the calculus of variations. the locally compact case, Parts 1 & 2
    • Lions, P. L. The concentration-compactness principle in the calculus of variations. The locally compact case, Parts 1 & 2. Ann Inst Henri Poincaré 1984, 1, 109, 223.
    • (1984) Ann Inst Henri Poincaré , vol.1 , pp. 109
    • Lions, P.L.1
  • 121
    • 0001929193 scopus 로고
    • Solutions of Hartree-Fock equations for Coulomb systems
    • Lions, P. L. Solutions of Hartree-Fock equations for Coulomb systems. Commun Math Phys 1987, 109, 33.
    • (1987) Commun Math Phys , vol.109 , pp. 33
    • Lions, P.L.1
  • 122
    • 0346858504 scopus 로고    scopus 로고
    • Remarks on Mathematical Modelling in Quantum Chemistry
    • Wiley: New York
    • Lions, P. L. Remarks on Mathematical Modelling in Quantum Chemistry. Computational Methods in Applied Sciences; Wiley: New York, 1996; p 22.
    • (1996) Computational Methods in Applied Sciences , pp. 22
    • Lions, P.L.1
  • 123
    • 84962461185 scopus 로고
    • Some aspects on the history of computational quantum chemistry: In view of the development of the supercomputers and large scale parallel computers
    • Supercomputer Simulations in Chemistry; Dupuis, M. Ed.; Springer: Dordrecht
    • Löwdin, P. O. Some aspects on the history of computational quantum chemistry: In view of the development of the supercomputers and large scale parallel computers, in Supercomputer Simulations in Chemistry; Dupuis, M. Ed.; Lecture Notes in Chemistry 44; Springer: Dordrecht, 1986.
    • (1986) Lecture Notes in Chemistry , vol.44
    • Löwdin, P.O.1
  • 124
    • 0040003447 scopus 로고    scopus 로고
    • A general formulation for a posteriori bounds for output functionals of partial differential equations; application to the eigenvalue problem
    • to appear
    • Maday, Y.; Patera, A. T.; Peraire, J. A general formulation for a posteriori bounds for output functionals of partial differential equations; application to the eigenvalue problem, C R Acad Sci, to appear.
    • C R Acad Sci
    • Maday, Y.1    Patera, A.T.2    Peraire, J.3
  • 125
    • 0031996140 scopus 로고    scopus 로고
    • Analyse numérique de la méthode des variables adiabatiques pour l'approximation de l'hamiltonien nucléaire
    • Maday, Y.; Turinici, G. Analyse numérique de la méthode des variables adiabatiques pour l'approximation de l'hamiltonien nucléaire. C R Acad Sci Ser I 1998, 397.
    • (1998) C R Acad Sci Ser I , pp. 397
    • Maday, Y.1    Turinici, G.2
  • 127
    • 0003406744 scopus 로고
    • Introduction to Solid-state Theory
    • Springer: Berlin
    • Madelung, O. Introduction to Solid-state Theory, Solid State Sciences 2; Springer: Berlin, 1981.
    • (1981) Solid State Sciences , vol.2
    • Madelung, O.1
  • 130
    • 0031553301 scopus 로고    scopus 로고
    • Evaluation of solvent effects in isotropic and anisotropic dielectrics, and in ionic solutions with a unified integral equation method: Theoretical bases, computational implementation and numerical applications
    • Mennucci, B.; Cancès, E.; Tomasi, J. Evaluation of solvent effects in isotropic and anisotropic dielectrics, and in ionic solutions with a unified integral equation method: theoretical bases, computational implementation and numerical applications. J Phys Chem 1997, B101, 10506.
    • (1997) J Phys Chem , vol.B101 , pp. 10506
    • Mennucci, B.1    Cancès, E.2    Tomasi, J.3
  • 131
    • 33645783599 scopus 로고
    • A theoretical model of solvation in continuum anisotropic dielectrics
    • Mennucci, B.; Cossi, M.; Tomasi, J. A theoretical model of solvation in continuum anisotropic dielectrics. J Chem Phys 1995, 102, 6837.
    • (1995) J Chem Phys , vol.102 , pp. 6837
    • Mennucci, B.1    Cossi, M.2    Tomasi, J.3
  • 132
    • 0000306256 scopus 로고    scopus 로고
    • Quantum control of multidimensional systems: Implementation within the time-dependent Hartree equation
    • Messina, M.; Wilson, K. R.; Krause, J. L. Quantum control of multidimensional systems: Implementation within the time-dependent Hartree equation. J Chem Phys 1996, 104, 173.
    • (1996) J Chem Phys , vol.104 , pp. 173
    • Messina, M.1    Wilson, K.R.2    Krause, J.L.3
  • 133
    • 84946893847 scopus 로고
    • Electronic interaction of a solute with a continuum. A direct utilisation of ab initio molecular potentials for the precision of solvent effect
    • Miertius, S.; Scrocco, E.; Tomasi, J. Electronic interaction of a solute with a continuum. A direct utilisation of ab initio molecular potentials for the precision of solvent effect. Chem Phys 1981, 55, 117.
    • (1981) Chem Phys , vol.55 , pp. 117
    • Miertius, S.1    Scrocco, E.2    Tomasi, J.3
  • 136
    • 0031236591 scopus 로고    scopus 로고
    • Molecular modeling of proteins and mathematical prediction of protein structure
    • Neumaier, A. Molecular modeling of proteins and mathematical prediction of protein structure. SIAM Rev 1997, 39, 407.
    • (1997) SIAM Rev , vol.39 , pp. 407
    • Neumaier, A.1
  • 138
    • 84987141344 scopus 로고
    • On the conditions for physical admissibility of Schrödinger equation
    • Pan, H.-Y.; Zhao, Z. S. On the conditions for physical admissibility of Schrödinger equation. Int J Quantum Chem 1991, 40, 605.
    • (1991) Int J Quantum Chem , vol.40 , pp. 605
    • Pan, H.-Y.1    Zhao, Z.S.2
  • 140
    • 0000473244 scopus 로고
    • Density functionals in unrestricted Hartree-Fock theory
    • Payne, Ph. W. Density functionals in unrestricted Hartree-Fock theory. J Chem Phys 1979, 71, 490.
    • (1979) J Chem Phys , vol.71 , pp. 490
    • Payne, Ph.W.1
  • 142
    • 0003254622 scopus 로고    scopus 로고
    • Quantum Mechanical Ab Initio Calculation of the Pro perties of Crystalline Materials
    • Springer: Berlin
    • Pisani, C. Ed.; Quantum Mechanical Ab Initio Calculation of the Pro perties of Crystalline Materials, Lecture Notes in Chemistry 67; Springer: Berlin, 1996.
    • (1996) Lecture Notes in Chemistry , vol.67
    • Pisani, C.1
  • 145
    • 85048704389 scopus 로고
    • Analytical derivative methods in quantum chemistry
    • Pulay, P. Analytical derivative methods in quantum chemistry. Adv Chem Phys 1987, 69, 241.
    • (1987) Adv Chem Phys , vol.69 , pp. 241
    • Pulay, P.1
  • 147
    • 84962407156 scopus 로고
    • Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity
    • Rinaldi, D.; Ruiz-Lopez, M. F.; Rivail, J.-L. Ab initio SCF calculations on electrostatically solvated molecules using a deformable three axes ellipsoidal cavity. J Chem Phys 1983, 78, 834.
    • (1983) J Chem Phys , vol.78 , pp. 834
    • Rinaldi, D.1    Ruiz-Lopez, M.F.2    Rivail, J.-L.3
  • 148
    • 23844446741 scopus 로고
    • A quantum mechanical approach to dielectric solvent effects in molecular liquids
    • Rivail, J. L.; Rinaldi, D. A quantum mechanical approach to dielectric solvent effects in molecular liquids. Chem Phys 1976, 18, 233.
    • (1976) Chem Phys , vol.18 , pp. 233
    • Rivail, J.L.1    Rinaldi, D.2
  • 149
    • 0003707206 scopus 로고
    • Benjamin: New York, 1969; Advanced Books Classics, Addison-Wesley: Reading, MA
    • Ruelle, D. Statistical Mechanics: Rigorous Results: Benjamin: New York, 1969; Advanced Books Classics, Addison-Wesley: Reading, MA, 1989.
    • (1989) Statistical Mechanics: Rigorous Results
    • Ruelle, D.1
  • 150
    • 0000820706 scopus 로고
    • Controllability and stabilizability theory for linear partial differential equations. Recent progress and open questions
    • Russell, D. L. Controllability and stabilizability theory for linear partial differential equations. Recent progress and open questions. SIAM Rev 1978, 20, 639.
    • (1978) SIAM Rev , vol.20 , pp. 639
    • Russell, D.L.1
  • 152
    • 0001418965 scopus 로고
    • Non-linear semi-groups
    • Segal, I. Non-linear semi-groups. Ann Math 1963, 78, 339.
    • (1963) Ann Math , vol.78 , pp. 339
    • Segal, I.1
  • 156
    • 0000247775 scopus 로고
    • p norm of Schrödinger semigroups
    • p norm of Schrödinger semigroups. J Funct Anal 1981, 40, 66.
    • (1981) J Funct Anal , vol.40 , pp. 66
    • Simon, B.1
  • 157
    • 0003280073 scopus 로고
    • Mathematical Control Theory
    • Springer: New York
    • Sontag, E. D. Mathematical Control Theory. Texts in Applied Mathematics 6; Springer: New York, 1990.
    • (1990) Texts in Applied Mathematics , vol.6
    • Sontag, E.D.1
  • 158
    • 0000691870 scopus 로고
    • Pedagogic notes on Thomas-Fermi theory (and some improvements): Atoms, stars, and the stability of bulk matter
    • Spruch, L. Pedagogic notes on Thomas-Fermi theory (and some improvements): Atoms, stars, and the stability of bulk matter. Rev Mod Phys 1991, 63, 151.
    • (1991) Rev Mod Phys , vol.63 , pp. 151
    • Spruch, L.1
  • 159
    • 0010814447 scopus 로고
    • The existence and cure of intrinsic divergence in closed shell SCF calculations
    • Stanton, R. E. The existence and cure of intrinsic divergence in closed shell SCF calculations, J Chem Phys 1981, 75, 3426.
    • (1981) J Chem Phys , vol.75 , pp. 3426
    • Stanton, R.E.1
  • 160
    • 0010936213 scopus 로고
    • Intrinsic convergence in closed shell SCF calculations. A general criterion
    • Stanton, R. E. Intrinsic convergence in closed shell SCF calculations. A general criterion. J Chem Phys 1981, 75, 5416.
    • (1981) J Chem Phys , vol.75 , pp. 5416
    • Stanton, R.E.1
  • 161
    • 0010817670 scopus 로고
    • On the convergence of the Hartree-Fock selfconsistency procedure
    • Starikov, E. B. On the convergence of the Hartree-Fock selfconsistency procedure. Mol Phys 1993, 78, 285.
    • (1993) Mol Phys , vol.78 , pp. 285
    • Starikov, E.B.1
  • 162
    • 0002934876 scopus 로고    scopus 로고
    • Achieving linear scaling for the electronic quantum Coulomb problem
    • Strain, M. C.; Scuseria, G. E.; Frisch, M. J. Achieving linear scaling for the electronic quantum Coulomb problem, Science 1996, 271, 51.
    • (1996) Science , vol.271 , pp. 51
    • Strain, M.C.1    Scuseria, G.E.2    Frisch, M.J.3
  • 167
    • 11744256643 scopus 로고
    • Molecular interactions in solution: An overview of methods based on continuous distribution of solvent
    • Tomasi, J.; Persico, M. Molecular interactions in solution: An overview of methods based on continuous distribution of solvent. Chem Rev 1994, 94, 2027.
    • (1994) Chem Rev , vol.94 , pp. 2027
    • Tomasi, J.1    Persico, M.2
  • 169
    • 0012500937 scopus 로고
    • Coherent control of quantum dynamics: The dream is alive
    • Warren, W. S.; Rabitz, H.; Dahleh, M. Coherent control of quantum dynamics: The dream is alive. Science 1993, 259, 1581.
    • (1993) Science , vol.259 , pp. 1581
    • Warren, W.S.1    Rabitz, H.2    Dahleh, M.3
  • 170
    • 0347455493 scopus 로고
    • Existence of time evolution for Schrödinger operators with time dependent singular potentials
    • Wüller, U. Existence of time evolution for Schrödinger operators with time dependent singular potentials. Ann Inst Henri Poincaré Sect A 1986, 44, 155.
    • (1986) Ann Inst Henri Poincaré Sect A , vol.44 , pp. 155
    • Wüller, U.1
  • 171
    • 0000483491 scopus 로고
    • Existence of solutions for Schrödinger evolution equations
    • Yajima, K. Existence of solutions for Schrödinger evolution equations. Commun Math Phys 1987, 110, 415.
    • (1987) Commun Math Phys , vol.110 , pp. 415
    • Yajima, K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.