메뉴 건너뛰기




Volumn 5, Issue 4, 2009, Pages 1027-1032

Robust and reliable multilevel minimization of the Kohn-Sham energy

Author keywords

[No Author keywords available]

Indexed keywords


EID: 65249171993     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct800562h     Document Type: Article
Times cited : (13)

References (14)
  • 1
    • 10644250257 scopus 로고
    • Inhomogeneous Electron Gas
    • Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas. Phys. Rev. 1964, 136, B864-B871.
    • (1964) Phys. Rev , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 2
    • 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. 1965, 140, B1133-B1138.
    • (1965) Phys. Rev , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 4
    • 33646587743 scopus 로고    scopus 로고
    • van Lenthe, J. H.; Zwaans, R.; van Dam, H. J. J.; Guest, M. F. Starting SCF Calculations by Superposition of Atomic Densities. J. Comput. Chem. 2006, 27, 926-932.
    • van Lenthe, J. H.; Zwaans, R.; van Dam, H. J. J.; Guest, M. F. Starting SCF Calculations by Superposition of Atomic Densities. J. Comput. Chem. 2006, 27, 926-932.
  • 6
    • 84986524957 scopus 로고
    • Convergence acceleration of iterative sequences. The case of SCF iteration
    • Pulay, P. Convergence acceleration of iterative sequences. The case of SCF iteration. Chem. Phys. Lett. 1980, 73, 393-398.
    • (1980) Chem. Phys. Lett , vol.73 , pp. 393-398
    • Pulay, P.1
  • 8
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98, 5648-5652.
    • (1993) J. Chem. Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 9
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37, 785-789.
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 10
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
    • Vosko, S. H.; Wilk, L.; Nusair, M. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can. J. Phys. 1980, 58, 1200-1211.
    • (1980) Can. J. Phys , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 11
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke, A. D. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 1988, 38, 3098-3100.
    • (1988) Phys. Rev. A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 12
    • 5944261746 scopus 로고
    • Density-functional approximation for the correlation energy of the inhomogeneous electron gas
    • Perdew, J. P. Density-functional approximation for the correlation energy of the inhomogeneous electron gas. Phys. Rev. B 1986, 33, 8822-8824.
    • (1986) Phys. Rev. B , vol.33 , pp. 8822-8824
    • Perdew, J.P.1
  • 13
    • 65249100863 scopus 로고    scopus 로고
    • Dalton, an ab initio electronic structure program, Release 2.0; 2005. See, accessed February 5, 2009
    • Dalton, an ab initio electronic structure program, Release 2.0; 2005. See http://www.kjemi.uio.no/software/dalton/dalton. html (accessed February 5, 2009).
  • 14
    • 0039209924 scopus 로고
    • Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
    • Schäfer, A.; Huber, C.; Ahlrichs, R. Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr. J. Chem. Phys. 1994, 100, 5829-5835.
    • (1994) J. Chem. Phys , vol.100 , pp. 5829-5835
    • Schäfer, A.1    Huber, C.2    Ahlrichs, R.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.