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Volumn 129, Issue 24, 2008, Pages

Quantum Monte Carlo formulation of volume polarization in dielectric continuum theory

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; FERMI SURFACE; MATHEMATICAL MODELS; MONTE CARLO METHODS; POLARIZATION; SOLVENTS; WATER ANALYSIS; WATER TREATMENT;

EID: 84962449561     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3043804     Document Type: Article
Times cited : (18)

References (22)
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  • 8
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    • 84961981082 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.2203068.
    • D. M. Chipman, J. Chem. Phys. 0021-9606 10.1063/1.2203068 124, 224111 (2006).
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    • Amovilli, C.1    March, N.H.2
  • 15
    • 0000749144 scopus 로고    scopus 로고
    • 0021-9606 10.1063/1.471865, (); the electron-electron-nucleus term is modified to contain only pure three-body contributions and the electron-nucleus term is adapted to deal with pseudoatoms. The scaling factor κ is set to 0.5.
    • C. Filippi and C. J. Umrigar, J. Chem. Phys. 0021-9606 10.1063/1.471865 105, 213 (1996); the electron-electron-nucleus term is modified to contain only pure three-body contributions and the electron-nucleus term is adapted to deal with pseudoatoms. The scaling factor κ is set to 0.5.
    • (1996) J. Chem. Phys. , vol.105 , pp. 213
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  • 17
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    • The four single-Gaussian functions of F have exponents 0.364 875, 0.172 723, 0.081 763, and 0.038 705 for the s shell and 0.204 414, 0.101 001, 0.049 905, and 0.024 658 for the shell.
    • The four single-Gaussian functions of F have exponents 0.364 875, 0.172 723, 0.081 763, and 0.038 705 for the s shell and 0.204 414, 0.101 001, 0.049 905, and 0.024 658 for the p shell.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.