메뉴 건너뛰기




Volumn 140, Issue 17, 2014, Pages

Benchmarking the performance of density functional theory and point charge force fields in their description of sI methane hydrate against diffusion Monte Carlo

Author keywords

[No Author keywords available]

Indexed keywords

BENCHMARKING; DENSITY FUNCTIONAL THEORY; DISPERSIONS; DISSOCIATION; HYDRATION; HYDROGEN BONDS; METHANE; MONTE CARLO METHODS;

EID: 84900028328     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4871873     Document Type: Article
Times cited : (50)

References (78)
  • 8
    • 84860123425 scopus 로고    scopus 로고
    • 10.1063/1.4704546
    • K. Burke, J. Chem. Phys. 136, 150901 (2012). 10.1063/1.4704546
    • (2012) J. Chem. Phys. , vol.136 , pp. 150901
    • Burke, K.1
  • 9
    • 33750559983 scopus 로고    scopus 로고
    • 10.1002/jcc.20495
    • S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787
    • Grimme, S.1
  • 11
  • 21
    • 33144465382 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.73.024107
    • N. D. Drummond and R. J. Needs, Phys. Rev. B 73, 024107 (2006). 10.1103/PhysRevB.73.024107
    • (2006) Phys. Rev. B , vol.73 , pp. 024107
    • Drummond, N.D.1    Needs, R.J.2
  • 25
    • 11244316350 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.70.161101
    • D. Alfè and M. J. Gillan, Phys. Rev. B 70, 161101 (2004). 10.1103/PhysRevB.70.161101
    • (2004) Phys. Rev. B , vol.70 , pp. 161101
    • Alfè, D.1    Gillan, M.J.2
  • 37
    • 84900011150 scopus 로고    scopus 로고
    • See supplementary material at http://dx.doi.org/10.1063/1.4871873
  • 38
    • 12844286241 scopus 로고
    • 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 40
  • 42
    • 0011236321 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.59.1758
    • G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, D.2
  • 43
  • 63
    • 0000736726 scopus 로고
    • 10.1103/PhysRevB.28.5480
    • C. L. Fu and K. M. Ho, Phys. Rev. B 28, 5480 (1983). 10.1103/PhysRevB.28. 5480
    • (1983) Phys. Rev. B , vol.28 , pp. 5480
    • Fu, C.L.1    Ho, K.M.2
  • 68
    • 0242370506 scopus 로고
    • 10.1016/0021-9614(86)90149-7
    • Y. P. Handa, J. Chem. Thermodyn. 18, 915 (1986). 10.1016/0021-9614(86) 90149-7
    • (1986) J. Chem. Thermodyn. , vol.18 , pp. 915
    • Handa, Y.P.1
  • 70
    • 0036836445 scopus 로고    scopus 로고
    • 10.1016/S0167-7322(02)00094-6
    • B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
    • (2002) J. Mol. Liq. , vol.101 , pp. 219
    • Guillot, B.1
  • 72
    • 77955737997 scopus 로고    scopus 로고
    • 10.1063/1.3466751
    • M. M. Conde and C. Vega, J. Chem. Phys. 133, 064507 (2010). 10.1063/1.3466751
    • (2010) J. Chem. Phys. , vol.133 , pp. 064507
    • Conde, M.M.1    Vega, C.2
  • 78
    • 4944224394 scopus 로고    scopus 로고
    • 10.1016/j.jct.2004.07.005
    • G. K. Anderson, J. Chem. Thermodyn. 36, 1119 (2004). 10.1016/j.jct.2004. 07.005
    • (2004) J. Chem. Thermodyn. , vol.36 , pp. 1119
    • Anderson, G.K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.