메뉴 건너뛰기




Volumn 76, Issue 24, 2007, Pages

Quantum mechanics/molecular mechanics methodology for metals based on orbital-free density functional theory

Author keywords

[No Author keywords available]

Indexed keywords


EID: 37149029660     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.76.245111     Document Type: Article
Times cited : (30)

References (48)
  • 2
    • 33846570818 scopus 로고    scopus 로고
    • TCACFW 1432-881X 10.1007/s00214-006-0143-z
    • H. Lin and D. G. Truhlar, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-006-0143-z 117, 185 (2007).
    • (2007) Theor. Chem. Acc. , vol.117 , pp. 185
    • Lin, H.1    Truhlar, D.G.2
  • 4
    • 0030158774 scopus 로고    scopus 로고
    • PMAADG 0141-8610 10.1080/01418619608243000
    • E. B. Tadmor, M. Ortiz, and R. Phillips, Philos. Mag. A PMAADG 0141-8610 10.1080/01418619608243000 73, 1529 (1996).
    • (1996) Philos. Mag. a , vol.73 , pp. 1529
    • Tadmor, E.B.1    Ortiz, M.2    Phillips, R.3
  • 5
    • 84962367344 scopus 로고    scopus 로고
    • edited by K. B. Libkowitz and D. B. Boyd (VCH, New York
    • J. Gao, in Reviews in Computational Chemistry, edited by, K. B. Libkowitz, and, D. B. Boyd, (VCH, New York, 1996), pp. 119-185.
    • (1996) Reviews in Computational Chemistry , pp. 119-185
    • Gao, J.1
  • 7
    • 33244497965 scopus 로고    scopus 로고
    • edited by L. P. Kubin, J. L. Bassani, K. Cho, H. Gao, and R. L. B. Selinger, MRS Symposia Proceedings No. 653 (Materials Research Society, Pittsburgh
    • N. Bernstein and D. Hess, Multiscale Modelling of Materials, edited by, L. P. Kubin,,, J. L. Bassani,,, K. Cho,,, H. Gao,, and, R. L. B. Selinger,, MRS Symposia Proceedings No. 653 (Materials Research Society, Pittsburgh, 2001), p. Z2.7.1.
    • (2001) Multiscale Modelling of Materials , pp. 271
    • Bernstein, N.1    Hess, D.2
  • 11
    • 20344388522 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.71.094101
    • N. Choly, G. Lu, Weinan E., and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.094101 71, 094101 (2005).
    • (2005) Phys. Rev. B , vol.71 , pp. 094101
    • Choly, N.1    Lu, G.2    Weinan, E.3    Kaxiras, E.4
  • 12
    • 33244470401 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.73.024108
    • G. Lu, E. B. Tadmor, and E. Kaxiras, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.024108 73, 024108 (2006).
    • (2006) Phys. Rev. B , vol.73 , pp. 024108
    • Lu, G.1    Tadmor, E.B.2    Kaxiras, E.3
  • 14
    • 0001753666 scopus 로고    scopus 로고
    • CHIMAD 0009-4293
    • T. Mordasini and W. Thiel, Chimia CHIMAD 0009-4293 52, 288 (1998).
    • (1998) Chimia , vol.52 , pp. 288
    • Mordasini, T.1    Thiel, W.2
  • 17
    • 0036025446 scopus 로고    scopus 로고
    • ARPLAP 0066-426X 10.1146/annurev.physchem.53.091301.150114
    • J. Gao and D. G. Truhlar, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.53.091301.150114 53, 467 (2002).
    • (2002) Annu. Rev. Phys. Chem. , vol.53 , pp. 467
    • Gao, J.1    Truhlar, D.G.2
  • 18
    • 18544383450 scopus 로고    scopus 로고
    • JMPSA8 0022-5096 10.1016/j.jmps.2005.01.008
    • X. Li and W. E., J. Mech. Phys. Solids JMPSA8 0022-5096 10.1016/j.jmps.2005.01.008 53, 1650 (2005).
    • (2005) J. Mech. Phys. Solids , vol.53 , pp. 1650
    • Li, X.1
  • 19
    • 33748354708 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.2336428
    • P. Huang and E. A. Carter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2336428 125, 084102 (2006).
    • (2006) J. Chem. Phys. , vol.125 , pp. 084102
    • Huang, P.1    Carter, E.A.2
  • 21
    • 0001689864 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.45.13196
    • L. W. Wang and M. P. Teter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.45.13196 45, 13196 (1992).
    • (1992) Phys. Rev. B , vol.45 , pp. 13196
    • Wang, L.W.1    Teter, M.P.2
  • 22
    • 0001549358 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.60.16350
    • Y. A. Wang, N. Govind, and E. A. Carter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.16350 60, 16350 (1999).
    • (1999) Phys. Rev. B , vol.60 , pp. 16350
    • Wang, Y.A.1    Govind, N.2    Carter, E.A.3
  • 23
    • 0042113153 scopus 로고
    • PRVAAH 0096-8250 10.1103/PhysRev.140.A1133
    • W. Kohn and L. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
    • (1965) Phys. Rev. , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.2
  • 24
    • 4244079381 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.29.6443
    • M. S. Daw and M. I. Baskes, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.29.6443 29, 6443 (1984).
    • (1984) Phys. Rev. B , vol.29 , pp. 6443
    • Daw, M.S.1    Baskes, M.I.2
  • 25
    • 0037060022 scopus 로고    scopus 로고
    • SSCOA4 0038-1098 10.1016/S0038-1098(01)00500-2
    • N. Choly and E. Kaxiras, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(01)00500-2 121, 281 (2002).
    • (2002) Solid State Commun. , vol.121 , pp. 281
    • Choly, N.1    Kaxiras, E.2
  • 27
    • 33846238566 scopus 로고
    • ZEPYAA 0044-3328 10.1007/BF01351576
    • E. Fermi, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01351576 48, 73 (1928).
    • (1928) Z. Phys. , vol.48 , pp. 73
    • Fermi, E.1
  • 28
    • 22744447543 scopus 로고
    • ZEPYAA 0044-3328 10.1007/BF01337700
    • C. F. von Weizsacker, Z. Phys. ZEPYAA 0044-3328 10.1007/BF01337700 96, 431 (1935).
    • (1935) Z. Phys. , vol.96 , pp. 431
    • Von Weizsacker, C.F.1
  • 30
    • 26144450583 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.23.5048
    • J. P. Perdew, and A. Zunger, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.23.5048 23, 5048 (1981).
    • (1981) Phys. Rev. B , vol.23 , pp. 5048
    • Perdew, J.P.1    Zunger, A.2
  • 32
    • 12844286241 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.47.558
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993);
    • (1993) Phys. Rev. B , vol.47 , pp. 558
    • Kresse, G.1    Hafner, J.2
  • 33
    • 27744460065 scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.49.14251
    • G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.49.14251 49, 14251 (1994).
    • (1994) Phys. Rev. B , vol.49 , pp. 14251
    • Kresse, G.1    Hafner, J.2
  • 34
    • 2442537377 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.54.11169
    • G. Kresse and J. Furthmuller, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.11169 54, 11169 (1996).
    • (1996) Phys. Rev. B , vol.54 , pp. 11169
    • Kresse, G.1    Furthmuller, J.2
  • 35
    • 0030190741 scopus 로고    scopus 로고
    • CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
    • G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmuller, J.2
  • 37
    • 84940492598 scopus 로고
    • EULEEJ 0295-5075 10.1209/0295-5075/26/8/005
    • F. Ercolessi and J. Adams, Europhys. Lett. EULEEJ 0295-5075 10.1209/0295-5075/26/8/005 26, 583 (1994).
    • (1994) Europhys. Lett. , vol.26 , pp. 583
    • Ercolessi, F.1    Adams, J.2
  • 38
    • 0000185551 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.34.2614
    • C. Herring, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.34.2614 34, 2614 (1986).
    • (1986) Phys. Rev. a , vol.34 , pp. 2614
    • Herring, C.1
  • 40
    • 36149009855 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.52.191
    • G. H. Wannier, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.52.191 52, 191 (1937).
    • (1937) Phys. Rev. , vol.52 , pp. 191
    • Wannier, G.H.1
  • 41
    • 4243690324 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.56.12847 56, 12847 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 42
    • 1842816907 scopus 로고
    • PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188
    • H. J. Monkhorst and J. D. Pack, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.5188 13, 5188 (1976).
    • (1976) Phys. Rev. B , vol.13 , pp. 5188
    • Monkhorst, H.J.1    Pack, J.D.2
  • 45
    • 0347064230 scopus 로고    scopus 로고
    • PRBMDO 0163-1829 10.1103/PhysRevB.68.184103
    • T. Uesugi, M. Kohyama, and K. Higashi, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.184103 68, 184103 (2003).
    • (2003) Phys. Rev. B , vol.68 , pp. 184103
    • Uesugi, T.1    Kohyama, M.2    Higashi, K.3
  • 47
    • 0035498379 scopus 로고    scopus 로고
    • PMAADG 0141-8610 10.1080/01418610110043145
    • Y. Mishin, M. R. Sorensen, and A. F. Voter, Philos. Mag. A PMAADG 0141-8610 10.1080/01418610110043145 81, 2591 (2001).
    • (2001) Philos. Mag. a , vol.81 , pp. 2591
    • Mishin, Y.1    Sorensen, M.R.2    Voter, A.F.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.