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Volumn 125, Issue 10, 2006, Pages

Ab initio correlation functionals from second-order perturbation theory

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CORRELATION FUNCTIONALS; GENERALIZED-GRADIENT APPROXIMATION FUNCTIONALS; KOHN-SHAM MODEL; SECOND-ORDER PERTURBATION THEORY;

EID: 33748684437     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2212936     Document Type: Article
Times cited : (63)

References (56)
  • 23
    • 33748700024 scopus 로고    scopus 로고
    • note
    • It is a common viewpoint thal the GGA exchange and correlation components compensate the deficiencies of each other, providing more accurate approximation for the total exchange-correlation energy than for the exchange and correlation separately. An illustration of this is the PBE correlation potential of He atom which is almost exactly the negative of the exact correlation potential.
  • 35
    • 33748685841 scopus 로고    scopus 로고
    • note
    • Note that when both q and p are occupied, the terms under the summation change sign with respect to the interchange of q and p, and therefore vanish.
  • 37
    • 33748683788 scopus 로고    scopus 로고
    • note
    • Note that the definition of the KS potential via the functional derivative is just a consequence of the genuine condition that the model density must reproduce the exact one. Combining the density condition with the fact that the ground-state density minimizes the functional, one obtains the functional derivative definition.
  • 38
    • 84859286124 scopus 로고    scopus 로고
    • See EPAPS Document No. E-JCPSA6-125-305625 for derivation of the final expressions for the PT2SC functional and potential. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).
  • 39
    • 33748702311 scopus 로고    scopus 로고
    • note
    • a〉 are minimized.
  • 40
    • 0003646549 scopus 로고    scopus 로고
    • University of Florida. Integral packages included are J. Almlöf and P. R. Taylor, VMOL; P. Taylor, VPROPS; and T. Helgaker, H. J. A. Jensen, P. Jörgensen, J. Olsen, and P. R. Taylor, ABA-CUS
    • J. F. Stanton, J. Gauss, J. D. Watts et al., ACES II, a program product of the Quantum Theory Project, University of Florida. Integral packages included are J. Almlöf and P. R. Taylor, VMOL; P. Taylor, VPROPS; and T. Helgaker, H. J. A. Jensen, P. Jörgensen, J. Olsen, and P. R. Taylor, ABA-CUS.
    • ACES II, a Program Product of the Quantum Theory Project
    • Stanton, J.F.1    Gauss, J.2    Watts, J.D.3
  • 51
    • 33748711442 scopus 로고    scopus 로고
    • note
    • Note that we did not include the PBE correlation energies in Table II because the absolute values of GGA energies can be quite different from wave function values. However, it is the ab initio nature of the PT2 and PT2SC functionals that allows us to compare the absolute values of the correlation energy. See also Ref. 56.
  • 53
    • 0003825713 scopus 로고    scopus 로고
    • NIST Standard Reference Database No. 101, Release 12, edited by R. D. Johnson III
    • NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database No. 101, Release 12, edited by R. D. Johnson III, 2005 (http://srdata.nist.gov/cccbdb).
    • (2005) NIST Computational Chemistry Comparison and Benchmark Database
  • 54
    • 0002922107 scopus 로고    scopus 로고
    • edited by E. Keinan and I. Schechter (Wiley-VCH, Weinheim)
    • R. J. Bartlett, in Chemistry for the 21st Century, edited by E. Keinan and I. Schechter (Wiley-VCH, Weinheim, 2001), pp. 271-286.
    • (2001) Chemistry for the 21st Century , pp. 271-286
    • Bartlett, R.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.