The variation method in quantum chemistry / Saul T. Epstein

Public ISBD Titre : The variation method in quantum chemistry Type de document : texte imprimé Auteurs : Saul T. Epstein, Auteur Editeur : New-York : Academic Press Année de publication : 1974 Collection : Physical chemistry, ISSN 0079-1881 num. 33 Importance : ix, 276 p. ISBN/ISSN/EAN : 978-0-12-240550-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  CALCULUS OF VARIATIONS Note de contenu : "*General theory of the variation method: some background; the vairation principle; the variation method: introduction; the variation method: details; the variation method and moments of the Schrodinger equation * Application of the variation method: the linear variatiion method; linear spaces and excited states, the unrestricted Hartree-Fock approximation, the unrestricted self-consistent field approximation * The generalized Brioullin theorem: derivation and application of the theorem * Special theorems satisfied by optimal trial functions: introduction; reality, unitary invariance; symmetry; generalized Hellmann-Feynman theorems * Pertubation theory and the variation method: general theory: hypervirial theorems: general; Momentum theorems; force theorems; force theorems; torque theorems; virial theorems; orthogonality and related theorems * Pertubation theory and the variation method: application : The variation principle and pertubation theory; pertubation analysis of the variation method: introduction; pertubation analysis of the variation method: general formalism; variation methods within the variation method; the v2n+1 theorem and interchange theorems; pertubation analysis of the linear variation method; pertubation analysis of USCF and UHF: on-particle pertubation; the L-1 expansion * The Hylleraas variation method: pertubation analysis of the variation principle and Hylleraas variation method; the second-order Hylleraas varaition method: details; the linear Hylleraas variation method; improvable upper bound to second-order energies for excited states; the second-order Hylleraas variation method with two pertubations * Special theorems satisfied by optimal first-order trial functions: derivation of theorems * Corrections to approximate calculations: mostly first-order correction * Appendix A The max-min theorem * Appendix B Lagrange multipliers * Appendix C theorems satisfied by optimal time-dependent variational wave functions * Appendix D various hyperivial theorems in the presence of magnetic fields * Appendix E proof that (33-18) is an improvable bound" Cote : B-H018 (SdS) Num_Inv : 397 The variation method in quantum chemistry [texte imprimé] / Saul T. Epstein, Auteur . - New-York : Academic Press, 1974 . - ix, 276 p.. - (Physical chemistry, ISSN 0079-1881; 33) . ISBN : 978-0-12-240550-1 Langues : Anglais (eng) Catégories : Chimie théorique Tags : QUANTUM CHEMISTRY  CALCULUS OF VARIATIONS Note de contenu : "*General theory of the variation method: some background; the vairation principle; the variation method: introduction; the variation method: details; the variation method and moments of the Schrodinger equation * Application of the variation method: the linear variatiion method; linear spaces and excited states, the unrestricted Hartree-Fock approximation, the unrestricted self-consistent field approximation * The generalized Brioullin theorem: derivation and application of the theorem * Special theorems satisfied by optimal trial functions: introduction; reality, unitary invariance; symmetry; generalized Hellmann-Feynman theorems * Pertubation theory and the variation method: general theory: hypervirial theorems: general; Momentum theorems; force theorems; force theorems; torque theorems; virial theorems; orthogonality and related theorems * Pertubation theory and the variation method: application : The variation principle and pertubation theory; pertubation analysis of the variation method: introduction; pertubation analysis of the variation method: general formalism; variation methods within the variation method; the v2n+1 theorem and interchange theorems; pertubation analysis of the linear variation method; pertubation analysis of USCF and UHF: on-particle pertubation; the L-1 expansion * The Hylleraas variation method: pertubation analysis of the variation principle and Hylleraas variation method; the second-order Hylleraas varaition method: details; the linear Hylleraas variation method; improvable upper bound to second-order energies for excited states; the second-order Hylleraas variation method with two pertubations * Special theorems satisfied by optimal first-order trial functions: derivation of theorems * Corrections to approximate calculations: mostly first-order correction * Appendix A The max-min theorem * Appendix B Lagrange multipliers * Appendix C theorems satisfied by optimal time-dependent variational wave functions * Appendix D various hyperivial theorems in the presence of magnetic fields * Appendix E proof that (33-18) is an improvable bound" Cote : B-H018 (SdS) Num_Inv : 397

Exemplaires(1)

Code-barres	Cote	Support	Localisation	Section	Disponibilité
397	B-H018	Texte imprimé	Bibliothèque	Livre	Disponible

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