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Volumn 6, Issue 4, 1996, Pages 437-466

A decomposition theorem for wave functions in molecular quantum chemistry

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EID: 0030487547     PISSN: 02182025     EISSN: None     Source Type: Journal    
DOI: 10.1142/S021820259600016X     Document Type: Article
Times cited : (17)

References (37)
  • 1
    • 0030544530 scopus 로고    scopus 로고
    • Deformations of density functions in molecular quantum chemistry
    • to appear
    • O. Bokanowski and B. Grébert, Deformations of density functions in molecular quantum chemistry, to appear in J. Math. Phys. (1996).
    • (1996) J. Math. Phys.
    • Bokanowski, O.1    Grébert, B.2
  • 3
    • 4243687813 scopus 로고
    • Binding of atoms and stability of molecules in Hartree and Thomas-Fermi type theories
    • I. Catto and P. L. Lions, Binding of atoms and stability of molecules in Hartree and Thomas-Fermi type theories, Comm. Partial Differential Equations, Parts 1-4 (1992 and 1993).
    • (1992) Comm. Partial Differential Equations , Issue.1-4 PARTS
    • Catto, I.1    Lions, P.L.2
  • 5
    • 0042696686 scopus 로고    scopus 로고
    • Computing a molecule: A mathematical viewpoint
    • eds. E. Kryachko and J-L. Calais (Kluwer) to appear
    • M. Defranceschi and C. Le Bris, Computing a molecule: a mathematical viewpoint, Conceptual Trends in Quantum Chemistry, eds. E. Kryachko and J-L. Calais (Kluwer) to appear.
    • Conceptual Trends in Quantum Chemistry
    • Defranceschi, M.1    Le Bris, C.2
  • 6
    • 36549098107 scopus 로고
    • Density-determined orthonormal orbital approach to atomic energy functionals
    • S. K. Gosh and R. G. Parr, Density-determined orthonormal orbital approach to atomic energy functionals, J. Chem. Phys. 82 (1985) 3307.
    • (1985) J. Chem. Phys. , vol.82 , pp. 3307
    • Gosh, S.K.1    Parr, R.G.2
  • 7
    • 0000103835 scopus 로고
    • Orthonormal orbitals for the representation of an arbitrary density
    • J. E. Harriman, Orthonormal orbitals for the representation of an arbitrary density, Phys. Rev. A24 (1981) 680.
    • (1981) Phys. Rev. , vol.A24 , pp. 680
    • Harriman, J.E.1
  • 8
    • 0039723030 scopus 로고
    • A kinetic energy density functional
    • J. E. Harriman, A kinetic energy density functional, J. Chem. Phys. 83 (1985) 6283-6287.
    • (1985) J. Chem. Phys. , vol.83 , pp. 6283-6287
    • Harriman, J.E.1
  • 9
    • 0002791293 scopus 로고
    • Densities, operators, and basis sets
    • J. E. Harriman, Densities, operators, and basis sets, Phys. Rev. A34 (1986) 29.
    • (1986) Phys. Rev. , vol.A34 , pp. 29
    • Harriman, J.E.1
  • 10
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • See also Refs. 14, 21 and 31
    • P. Hohenberg and W. Kohn, Inhomogeneous electron gas, Phys. Rev. B136 (1964) 864. See also Refs. 14, 21 and 31.
    • (1964) Phys. Rev. , vol.B136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 11
    • 84966238625 scopus 로고
    • Fundamental properties of Hamiltonian operators of Schrödinger type
    • T. Kato, Fundamental properties of Hamiltonian operators of Schrödinger type, Trans. Amer. Math. Soc. 70 (1951) 195-211.
    • (1951) Trans. Amer. Math. Soc. , vol.70 , pp. 195-211
    • Kato, T.1
  • 12
    • 3142765283 scopus 로고
    • On the existence of solutions of the Helium wave equation
    • T. Kato, On the existence of solutions of the Helium wave equation, Trans. Amer. Math. Soc. 70 (1951) 212-218.
    • (1951) Trans. Amer. Math. Soc. , vol.70 , pp. 212-218
    • Kato, T.1
  • 13
    • 84980086883 scopus 로고
    • On the eigenfunctions of many-particle systems in quantum mechanics
    • T. Kato, On the eigenfunctions of many-particle systems in quantum mechanics, Comm. Pure Appl. Math. X (1957) 151-177.
    • (1957) Comm. Pure Appl. Math. , vol.10 , pp. 151-177
    • Kato, T.1
  • 14
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • W. Kohn and L. J. Sham, Self-consistent equations including exchange and correlation effects, Phys. Rev. A140 (1965) 1133.
    • (1965) Phys. Rev. , vol.A140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 16
    • 0038537138 scopus 로고
    • Many electron energy-dft: Point transformations and one-electron densities
    • E. S. Kryachko and E. V. Ludeña, Many electron energy-dft: Point transformations and one-electron densities, Phys. Rev. A35 (1987) 957-964.
    • (1987) Phys. Rev. , vol.A35 , pp. 957-964
    • Kryachko, E.S.1    Ludeña, E.V.2
  • 17
    • 0000596347 scopus 로고
    • Formulation of N- and υ-representable density-functional theory. I. Groundstates
    • E.S. Kryachko and E.V. Ludeña, Formulation of N- and υ-representable density-functional theory. I. Groundstates, Phys. Rev. A43 (1991) 2179-2193.
    • (1991) Phys. Rev. , vol.A43 , pp. 2179-2193
    • Kryachko, E.S.1    Ludeña, E.V.2
  • 19
    • 84972535447 scopus 로고
    • Some results on the Thomas-Fermi-Dirac-von Weiszäcker model
    • C. Le Bris, Some results on the Thomas-Fermi-Dirac-von Weiszäcker model, Differential and Integral Equations 6 (1993) 337-353.
    • (1993) Differential and Integral Equations , vol.6 , pp. 337-353
    • Le Bris, C.1
  • 20
    • 85012263413 scopus 로고
    • A general approach for multiconfiguration methods in quantum molecular chemistry
    • C. Le Bris, A general approach for multiconfiguration methods in quantum molecular chemistry, Ann. Inst. Henri Poincaré, Anal. Non Linéaire 11 (1994) 441-484.
    • (1994) Ann. Inst. Henri Poincaré, Anal. Non Linéaire , vol.11 , pp. 441-484
    • Le Bris, C.1
  • 21
    • 0002492960 scopus 로고
    • Density functional for Coulomb systems
    • eds. H. Feshback and A. Shimony MIT Press
    • E. H. Lieb, Density functional for Coulomb systems, in Physics as Natural Philosophy: Essays in Honor of Laszlo Tisza on his 75th Birthday, eds. H. Feshback and A. Shimony (MIT Press, 1982), pp. 111-149. A reprint can be found in Internal. J. Quantum Chem. 24 (1983) 243. Another one in Density Functional Methods in Physics, eds. R. M. Dreizler and J. da Providencia (Plenum, 1985), p. 31.
    • (1982) Physics As Natural Philosophy: Essays in Honor of Laszlo Tisza on His 75th Birthday , pp. 111-149
    • Lieb, E.H.1
  • 22
    • 84990669494 scopus 로고
    • A reprint can be found
    • E. H. Lieb, Density functional for Coulomb systems, in Physics as Natural Philosophy: Essays in Honor of Laszlo Tisza on his 75th Birthday, eds. H. Feshback and A. Shimony (MIT Press, 1982), pp. 111-149. A reprint can be found in Internal. J. Quantum Chem. 24 (1983) 243. Another one in Density Functional Methods in Physics, eds. R. M. Dreizler and J. da Providencia (Plenum, 1985), p. 31.
    • (1983) Internal. J. Quantum Chem. , vol.24 , pp. 243
  • 23
    • 0003833812 scopus 로고
    • Plenum
    • E. H. Lieb, Density functional for Coulomb systems, in Physics as Natural Philosophy: Essays in Honor of Laszlo Tisza on his 75th Birthday, eds. H. Feshback and A. Shimony (MIT Press, 1982), pp. 111-149. A reprint can be found in Internal. J. Quantum Chem. 24 (1983) 243. Another one in Density Functional Methods in Physics, eds. R. M. Dreizler and J. da Providencia (Plenum, 1985), p. 31.
    • (1985) Another One in Density Functional Methods in Physics , pp. 31
    • Dreizler, R.M.1    Da Providencia, J.2
  • 24
    • 51149214209 scopus 로고
    • The stability of matter
    • E. H. Lieb, The stability of matter, Rev. Mod. Phys. 48 (1976) 553-569.
    • (1976) Rev. Mod. Phys. , vol.48 , pp. 553-569
    • Lieb, E.H.1
  • 25
    • 33846040104 scopus 로고
    • Thomas-Fermi theory of atoms, molecules and solids
    • E. H. Lieb and B. Simon, Thomas-Fermi theory of atoms, molecules and solids, Adv. Math. 23 (1977) 22-116.
    • (1977) Adv. Math. , vol.23 , pp. 22-116
    • Lieb, E.H.1    Simon, B.2
  • 26
    • 0001929193 scopus 로고
    • Solutions of Hartree-Fock equations for Coulomb systems
    • P. L. Lions, Solutions of Hartree-Fock equations for Coulomb systems, Comm. Math. Phys. 109 (1987) 33-97.
    • (1987) Comm. Math. Phys. , vol.109 , pp. 33-97
    • Lions, P.L.1
  • 27
    • 0141641921 scopus 로고
    • Some aspects on the development of the theory of reduced density matrices and the representability problem
    • eds. R. Erdahl and V. H. Smith Jr. See also p. 37
    • P. O. Löwdin, Some aspects on the development of the theory of reduced density matrices and the representability problem, in Density Matrices and Density Functionals, eds. R. Erdahl and V. H. Smith Jr. (1987) 21-49. See also p. 37.
    • (1987) Density Matrices and Density Functionals , pp. 21-49
    • Löwdin, P.O.1
  • 29
    • 0040550670 scopus 로고
    • Necessary conditions for the mapping of γ into p
    • E. V. Ludeña and A. Sierraalta, Necessary conditions for the mapping of γ into p, Phys. Rev. A32 (1985) 19-25.
    • (1985) Phys. Rev. , vol.A32 , pp. 19-25
    • Ludeña, E.V.1    Sierraalta, A.2
  • 30
    • 0000985040 scopus 로고
    • Variational methods based on the density matrix
    • N. H. March and W. H. Young, Variational methods based on the density matrix, Proc. Phys. Soc. 72 (1958) 182-192.
    • (1958) Proc. Phys. Soc. , vol.72 , pp. 182-192
    • March, N.H.1    Young, W.H.2
  • 31
    • 84968494100 scopus 로고
    • On the volume elements on a manifold
    • See also Refs. 4 and 33
    • J. Moser, On the volume elements on a manifold, Trans. Amer. Math. Soc. 120 (1965) 286-294. See also Refs. 4 and 33.
    • (1965) Trans. Amer. Math. Soc. , vol.120 , pp. 286-294
    • Moser, J.1
  • 32
    • 84987112004 scopus 로고
    • Method of local-scaling transformation and DFT in Quantum Chemistry, parts I, II and III
    • I. Petkov, M. Stoitsov and E. Kryachko, Method of local-scaling transformation and DFT in Quantum Chemistry, parts I, II and III, Internat. J. Quantum Chem. 29 (1986) 149-161; Internat. J. Quantum Chem. 32 (1987) 467-489.
    • (1986) Internat. J. Quantum Chem. , vol.29 , pp. 149-161
    • Petkov, I.1    Stoitsov, M.2    Kryachko, E.3
  • 33
    • 84987103798 scopus 로고
    • I. Petkov, M. Stoitsov and E. Kryachko, Method of local-scaling transformation and DFT in Quantum Chemistry, parts I, II and III, Internat. J. Quantum Chem. 29 (1986) 149-161; Internat. J. Quantum Chem. 32 (1987) 467-489.
    • (1987) Internat. J. Quantum Chem. , vol.32 , pp. 467-489
  • 36
    • 85012294476 scopus 로고
    • Prescribing the Jacobian determinant in Sobolev spaces
    • Dong Ye, Prescribing the Jacobian determinant in Sobolev spaces, Ann. Inst. Henri Poincaré, Anal. Non Lineaire 11 (1994) 275-296.
    • (1994) Ann. Inst. Henri Poincaré, Anal. Non Lineaire , vol.11 , pp. 275-296
    • Dong, Ye.1
  • 37
    • 0001384186 scopus 로고
    • New approach to the calculation of density functionals
    • G. Zumbach and K. Maschke, New approach to the calculation of density functionals, Phys. Rev. A28 (1983) 544.
    • (1983) Phys. Rev. , vol.A28 , pp. 544
    • Zumbach, G.1    Maschke, K.2


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