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Volumn 10, Issue 11, 2014, Pages 4823-4829

Practical schemes for accurate forces in quantum monte carlo

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EID: 84909977984     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500780r     Document Type: Article
Times cited : (40)

References (36)
  • 29
    • 84909980652 scopus 로고    scopus 로고
    • CHAMP is a quantum Monte Carlo program package written by C. J. Umrigar, C. Filippi, and collaborators
    • CHAMP is a quantum Monte Carlo program package written by C. J. Umrigar, C. Filippi, and collaborators.
  • 31
    • 84909980651 scopus 로고    scopus 로고
    • Dolg, M. Filippi, C. private communication
    • For the hydrogen atom, we use a more accurate BFD pseudopotential and basis set. Dolg, M.; Filippi, C., private communication.
  • 34
    • 0000749144 scopus 로고    scopus 로고
    • Filippi, C.; Umrigar, C. J. J. Chem. Phys. 1996, 105, 213-226 As Jastrow correlation factor, we use the exponential of the sum of three fifth-order polynomials of the electron-nuclear (e-n), the electron-electron (e-e), and of pure 3-body mixed e-e and e-n distances (e-e-n), respectively. A 2-body Jastrow factor only includes e-n and e-n terms. The Jastrow factor is adapted to deal with pseudo-atoms, and the scaling factor is set to 0.6 au
    • (1996) J. Chem. Phys. , vol.105 , pp. 213
    • Filippi, C.1    Umrigar, C.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.