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Volumn 40, Issue 1, 2006, Pages 49-61

Best N-term approximation in electronic structure calculations I. One-electron reduced density matrix

Author keywords

Best N term approximation; Density functional theory; Hartree Fock method; Wavelets

Indexed keywords


EID: 33646684529     PISSN: 0764583X     EISSN: 12903841     Source Type: Journal    
DOI: 10.1051/m2an:2006007     Document Type: Article
Times cited : (26)

References (30)
  • 1
    • 24344506306 scopus 로고
    • Asymptotics for the approximation of wave functions by exponential sums
    • D. Braess, Asymptotics for the approximation of wave functions by exponential sums. J. Approx. Theory 83 (1995) 93-103.
    • (1995) J. Approx. Theory , vol.83 , pp. 93-103
    • Braess, D.1
  • 4
    • 85009724776 scopus 로고    scopus 로고
    • Nonlinear approximation
    • R.A. DeVore, Nonlinear approximation. Acta Numerica 7 (1998) 51-150.
    • (1998) Acta Numerica , vol.7 , pp. 51-150
    • DeVore, R.A.1
  • 5
    • 0001220724 scopus 로고
    • Compression of wavelet decompositions
    • R.A. DeVore, B. Jawerth and V. Popov, Compression of wavelet decompositions. Amer. J. Math. 114 (1992) 737-785.
    • (1992) Amer. J. Math. , vol.114 , pp. 737-785
    • DeVore, R.A.1    Jawerth, B.2    Popov, V.3
  • 7
    • 0037042658 scopus 로고    scopus 로고
    • Wavelet approximation of correlated wavefunctions. I. Basics
    • H.-J. Flad, W. Hackbusch, D. Kolb and R. Schneider, Wavelet approximation of correlated wavefunctions. I. Basics. J. Chem. Phys. 116 (2002) 9641-9657.
    • (2002) J. Chem. Phys. , vol.116 , pp. 9641-9657
    • Flad, H.-J.1    Hackbusch, W.2    Kolb, D.3    Schneider, R.4
  • 8
    • 20144371609 scopus 로고    scopus 로고
    • Diagrammatic multiresolution analysis for electron correlations
    • H.-J. Flad, W. Hackbusch, H. Luo and D. Kolb, Diagrammatic multiresolution analysis for electron correlations. Phys. Rev. B. 71 (2005) 125115.
    • (2005) Phys. Rev. B. , vol.71 , pp. 125115
    • Flad, H.-J.1    Hackbusch, W.2    Luo, H.3    Kolb, D.4
  • 9
    • 17144429773 scopus 로고    scopus 로고
    • Wavelet approach to quasi two-dimensional extended many-particle systems. I. supercell Hartree-Fock method
    • H.-J. Flad, W. Hackbusch, H. Luo and D. Kolb, Wavelet approach to quasi two-dimensional extended many-particle systems. I. supercell Hartree-Fock method. J. Comp. Phys. 205 (2005) 540-566.
    • (2005) J. Comp. Phys. , vol.205 , pp. 540-566
    • Flad, H.-J.1    Hackbusch, W.2    Luo, H.3    Kolb, D.4
  • 12
    • 0001032475 scopus 로고    scopus 로고
    • On the computation of the eigenproblems of hydrogen and helium in strong magnetic and electric fields with the sparse grid combination technique
    • J. Garcke and M. Griebel, On the computation of the eigenproblems of hydrogen and helium in strong magnetic and electric fields with the sparse grid combination technique. J. Comp. Phys. 165 (2000) 694-716.
    • (2000) J. Comp. Phys. , vol.165 , pp. 694-716
    • Garcke, J.1    Griebel, M.2
  • 13
    • 0001222210 scopus 로고    scopus 로고
    • Basis-set convergence of the energy in molecular Hartree-Fock calculations
    • A. Halkier, T. Helgaker, P. Jørgensen, W. Klopper and J. Olsen, Basis-set convergence of the energy in molecular Hartree-Fock calculations. Chem. Phys. Lett. 302 (1999) 437-446.
    • (1999) Chem. Phys. Lett. , vol.302 , pp. 437-446
    • Halkier, A.1    Helgaker, T.2    Jørgensen, P.3    Klopper, W.4    Olsen, J.5
  • 14
    • 11044224123 scopus 로고    scopus 로고
    • Multiresolution quantum chemistry: Basic theory and initial applications
    • R.J. Harrison, G.I. Fann, T. Yanai, Z. Gan and G. Beylkin, Multiresolution quantum chemistry: Basic theory and initial applications. J. Chem. Phys. 121 (2004) 11587-11598.
    • (2004) J. Chem. Phys. , vol.121 , pp. 11587-11598
    • Harrison, R.J.1    Fann, G.I.2    Yanai, T.3    Gan, Z.4    Beylkin, G.5
  • 16
    • 36549092570 scopus 로고
    • Rates of convergence and error estimation formulas for the Rayleigh-Ritz variational method
    • R.N. Hill, Rates of convergence and error estimation formulas for the Rayleigh-Ritz variational method. J. Chem. Phys. 83 (1985) 1173-1196.
    • (1985) J. Chem. Phys. , vol.83 , pp. 1173-1196
    • Hill, R.N.1
  • 17
    • 0002860056 scopus 로고
    • Cusp conditions for eigenfunctions of n-electron systems
    • M. Hoffmann-Ostenhof and R. Seiler, Cusp conditions for eigenfunctions of n-electron systems, Phys. Rev. A 23 (1981) 21-23.
    • (1981) Phys. Rev. A , vol.23 , pp. 21-23
    • Hoffmann-Ostenhof, M.1    Seiler, R.2
  • 20
    • 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. Commun. Pure Appl. Math. 10 (1957) 151-177.
    • (1957) Commun. Pure Appl. Math. , vol.10 , pp. 151-177
    • Kato, T.1
  • 21
    • 84987143342 scopus 로고
    • Theory of the expansion of wave functions in a Gaussian basis
    • W. Kutzelnigg, Theory of the expansion of wave functions in a Gaussian basis. Int. J. Quantum Chem. 61 (1994) 447-463.
    • (1994) Int. J. Quantum Chem. , vol.61 , pp. 447-463
    • Kutzelnigg, W.1
  • 22
    • 0000570439 scopus 로고
    • Rates of convergence of the partial-wave expansions of atomic correlation energies
    • W. Kutzelnigg and J.D. Morgan III. Rates of convergence of the partial-wave expansions of atomic correlation energies. J. Chem. Phys. 96 (1992) 4484-4508.
    • (1992) J. Chem. Phys. , vol.96 , pp. 4484-4508
    • Kutzelnigg, W.1    Morgan III, J.D.2
  • 23
    • 0000368619 scopus 로고
    • The Hartree-Fock theory for Coulomb systems
    • E.H. Lieb and B. Simon, The Hartree-Fock theory for Coulomb systems. Commun. Math. Phys. 53 (1977) 185-194.
    • (1977) Commun. Math. Phys. , vol.53 , pp. 185-194
    • Lieb, E.H.1    Simon, B.2
  • 24
    • 0037158540 scopus 로고    scopus 로고
    • Wavelet approximation of correlated wavefunctions. II. Hyperbolic wavelets and adaptive approximation schemes
    • H. Luo, D. Kolb, H.-.J. Flad, W. Hackbusch and T. Koprucki, Wavelet approximation of correlated wavefunctions. II. Hyperbolic wavelets and adaptive approximation schemes. J. Chem. Phys. 117 (2002) 3625-3638.
    • (2002) J. Chem. Phys. , vol.117 , pp. 3625-3638
    • Luo, H.1    Kolb, D.2    Flad, H.-J.3    Hackbusch, W.4    Koprucki, T.5
  • 27
    • 7544240157 scopus 로고    scopus 로고
    • Multiresolution quantum chemistry in multiwavelet basis: Hartree-Fock exchange
    • T. Yanai, G.I. Fann, Z. Gan, R.J. Harrison and G. Beylkin, Multiresolution quantum chemistry in multiwavelet basis: Hartree-Fock exchange. J. Chem. Phys. 121 (2004) 6680-6688.
    • (2004) J. Chem. Phys. , vol.121 , pp. 6680-6688
    • Yanai, T.1    Fann, G.I.2    Gan, Z.3    Harrison, R.J.4    Beylkin, G.5
  • 28
    • 4344648428 scopus 로고    scopus 로고
    • Multiresolution quantum chemistry in multiwavelet basis: Analytic derivatives for Hartree-Fock and density functional theory
    • T. Yanai, G.I. Fann, Z. Gan, R.J. Harrison and G. Beylkin, Multiresolution quantum chemistry in multiwavelet basis: Analytic derivatives for Hartree-Fock and density functional theory. J. Chem. Phys. 121 (2004) 2866-2876.
    • (2004) J. Chem. Phys. , vol.121 , pp. 2866-2876
    • Yanai, T.1    Fann, G.I.2    Gan, Z.3    Harrison, R.J.4    Beylkin, G.5
  • 29
    • 2942635358 scopus 로고    scopus 로고
    • On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives
    • H. Yserentant, On the regularity of the electronic Schrödinger equation in Hilbert spaces of mixed derivatives. Numer. Math. 98 (2004) 731-759.
    • (2004) Numer. Math. , vol.98 , pp. 731-759
    • Yserentant, H.1
  • 30
    • 23944464925 scopus 로고    scopus 로고
    • Sparse grid spaces for the numerical solution of the electronic Schrödinger equation
    • H. Yserentant, Sparse grid spaces for the numerical solution of the electronic Schrödinger equation. Numer. Math. 101 (2005) 381-389.
    • (2005) Numer. Math. , vol.101 , pp. 381-389
    • Yserentant, H.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.