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Volumn 83, Issue 22, 2011, Pages

Hybrid quantum-classical approach for atomistic simulation of metallic systems

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EID: 79961131205     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.83.224114     Document Type: Article
Times cited : (8)

References (55)
  • 2
    • 22944446425 scopus 로고    scopus 로고
    • Introducing ONETEP: Linear-scaling density functional simulations on parallel computers
    • DOI 10.1063/1.1839852, 084119
    • C.-K. Skylaris, P. D. Haynes, A. A. Mostofi, and M. C. Payne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1839852 122, 084119 (2005). (Pubitemid 41047461)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.8 , pp. 1-10
    • Skylaris, C.-K.1    Haynes, P.D.2    Mostofi, A.A.3    Payne, M.C.4
  • 3
    • 0035816490 scopus 로고    scopus 로고
    • Locality properties and Wannier functions for interacting systems
    • DOI 10.1016/S0038-1098(01)00192-2, PII S0038109801001922
    • E. Koch and S. Goedecker, Solid State Commun. SSCOA4 0038-1098 10.1016/S0038-1098(01)00192-2 119, 105 (2001). (Pubitemid 32573621)
    • (2001) Solid State Communications , vol.119 , Issue.2 , pp. 105-109
    • Koch, E.1    Goedecker, S.2
  • 5
    • 63849327699 scopus 로고    scopus 로고
    • RPPHAG 0034-4885 10.1088/0034-4885/72/2/026501
    • N. Bernstein, J. R. Kermode, and G. Csànyi, Rep. Prog. Phys. RPPHAG 0034-4885 10.1088/0034-4885/72/2/026501 72, 026501 (2009).
    • (2009) Rep. Prog. Phys. , vol.72 , pp. 026501
    • Bernstein, N.1    Kermode, J.R.2    Csànyi, G.3
  • 7
    • 84898889606 scopus 로고
    • PMLEEG 0950-0839 10.1080/09500839008206493
    • A. P. Sutton and J. Chen, Philos. Mag. Lett. PMLEEG 0950-0839 10.1080/09500839008206493 61, 139 (1990).
    • (1990) Philos. Mag. Lett. , vol.61 , pp. 139
    • Sutton, A.P.1    Chen, J.2
  • 9
    • 0030758236 scopus 로고    scopus 로고
    • A combined density functional theory/molecular mechanics formalism and its application to small water clusters
    • DOI 10.1016/S0022-2860(96)09453-7, PII S0022286096094537
    • X. P. Long, J. B. Nicholas, M. F. Guest, and R. L. Ornstein, J. Mol. Struct. JMOSB4 0022-2860 10.1016/S0022-2860(96)09453-7 412, 121 (1997). (Pubitemid 27301640)
    • (1997) Journal of Molecular Structure , vol.412 , Issue.1-2 , pp. 121-133
    • Long, X.P.1    Nicholas, J.B.2    Guest, M.F.3    Ornstein, R.L.4
  • 14
    • 79961137391 scopus 로고    scopus 로고
    • Ph.D. dissertation, Pembroke College, University of Cambridge
    • J. R. Kermode, Ph.D. dissertation, Pembroke College, University of Cambridge (2007).
    • (2007)
    • Kermode, J.R.1
  • 16
    • 79961156036 scopus 로고    scopus 로고
    • Conference on Molecular Simulations in Biosystems and Material Science
    • S. Winfield, I. Solt, G. Csànyi, M. Fuxreiter, and M. C. Payne, Conference on Molecular Simulations in Biosystems and Material Science (2008), Abstract No. S8-P14.
    • (2008)
    • Winfield, S.1    Solt, I.2    Csànyi, G.3    Fuxreiter, M.4    Payne, M.C.5
  • 17
    • 79961144497 scopus 로고    scopus 로고
    • (private communication).
    • S. Winfield (private communication).
    • Winfield, S.1
  • 18
    • 0033945709 scopus 로고    scopus 로고
    • MD simulation of indentation and scratching of single crystal aluminum
    • DOI 10.1016/S0043-1648(00)00358-6, PII S0043164800003586
    • R. Komanduri, N. Chandrasekaran, and L. M. Raff, Wear WEARAH 0043-1648 10.1016/S0043-1648(00)00358-6 240, 113 (2000). (Pubitemid 30423338)
    • (2000) Wear , vol.240 , Issue.1-2 , pp. 113-143
    • Komanduri, R.1    Chandrasekaran, N.2    Raff, L.M.3
  • 20
    • 0029361019 scopus 로고
    • WEARAH 0043-1648 10.1016/0043-1648(95)06633-0
    • K. Maekawa and A. Itoh, Wear WEARAH 0043-1648 10.1016/0043-1648(95)06633- 0 188, 115 (1995).
    • (1995) Wear , vol.188 , pp. 115
    • Maekawa, K.1    Itoh, A.2
  • 21
    • 79961165210 scopus 로고    scopus 로고
    • Ph.D. dissertation, Gdansk University of Technology, Faculty of Technical Physics and Applied Mathematics
    • M. Rychcik-Leyk, Ph.D. dissertation, Gdansk University of Technology, Faculty of Technical Physics and Applied Mathematics (2008), (in Polish);
    • (2008)
    • Rychcik-Leyk, M.1
  • 22
    • 79961137577 scopus 로고    scopus 로고
    • selected fragments (in English) published in TASK Quarterly, the scientific bulletin of the Academic Computer Centre in Gdansk.
    • selected fragments (in English) published in TASK Quarterly, the scientific bulletin of the Academic Computer Centre in Gdansk.
  • 23
    • 0034233069 scopus 로고    scopus 로고
    • WEARAH 0043-1648 10.1016/S0043-1648(00)00389-6
    • R. Komanduri, N. Chandrasekaran, and L. M. Raff, Wear WEARAH 0043-1648 10.1016/S0043-1648(00)00389-6 242, 60 (2000).
    • (2000) Wear , vol.242 , pp. 60
    • Komanduri, R.1    Chandrasekaran, N.2    Raff, L.M.3
  • 26
    • 0001649141 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.59.3527
    • Y. Qi, T. Cagin, Y. Kimura, and W. A. Goddard, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.59.3527 59, 3527 (1999).
    • (1999) Phys. Rev. B , vol.59 , pp. 3527
    • Qi, Y.1    Cagin, T.2    Kimura, Y.3    Goddard, W.A.4
  • 27
    • 1542736878 scopus 로고
    • PMLEEG 0950-0839 10.1080/09500839108205994
    • H. Rafii-Tabar and A. P. Sutton, Philos. Mag. Lett. PMLEEG 0950-0839 10.1080/09500839108205994 63, 217 (1991).
    • (1991) Philos. Mag. Lett. , vol.63 , pp. 217
    • Rafii-Tabar, H.1    Sutton, A.P.2
  • 28
    • 79961137771 scopus 로고    scopus 로고
    • LEVMAR: Implementation of the Levenberg-Marquadt Non-linear Least Squares Algorithm
    • M. Lourakis, LEVMAR: Implementation of the Levenberg-Marquadt Non-linear Least Squares Algorithm, [http://lib.stat.cmu.edu/general/levmar.txt].
    • Lourakis, M.1
  • 31
    • 79961142484 scopus 로고    scopus 로고
    • Ph.D. dissertation, Gdansk University of Technology, Faculty of Technical Physics and Applied Mathematics
    • J. Dziedzic, Ph.D. dissertation, Gdansk University of Technology, Faculty of Technical Physics and Applied Mathematics (2009);
    • (2009)
    • Dziedzic, J.1
  • 32
    • 79961133423 scopus 로고    scopus 로고
    • selected fragments published in TASK Quarterly, the scientific bulletin of the Academic Computer Centre in Gdansk.
    • selected fragments published in TASK Quarterly, the scientific bulletin of the Academic Computer Centre in Gdansk.
  • 34
    • 0007149697 scopus 로고    scopus 로고
    • A parallel implementation of tight-binding molecular dynamics
    • DOI 10.1016/0921-5107(95)01494-2
    • L. Colombo and W. Sawyer, Mater. Sci. Eng. MSBTEK 0921-5107 10.1016/0921-5107(95)01494-2 B37, 228 (1996). (Pubitemid 126396953)
    • (1996) Materials Science and Engineering B , vol.37 , Issue.1-3 , pp. 228-231
    • Colombo, L.1    Sawyer, W.2
  • 36
    • 0001538909 scopus 로고
    • PLRAAN 1050-2947 10.1103/PhysRevA.31.1695
    • W. G. Hoover, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.31.1695 31, 1695 (1985).
    • (1985) Phys. Rev. A , vol.31 , pp. 1695
    • Hoover, W.G.1
  • 43
    • 0035248696 scopus 로고    scopus 로고
    • Tight-binding Hamiltonians for realistic electronic structure calculations
    • DOI 10.1016/S0921-4526(00)00790-0, PII S0921452600007900
    • D. A. Papaconstantopoulos, M. Lach-hab, and M. J. Mehl, Physica B PHYBE3 0921-4526 10.1016/S0921-4526(00)00790-0 296, 129 (2001). (Pubitemid 32287084)
    • (2001) Physica B: Condensed Matter , vol.296 , Issue.1-3 , pp. 129-137
    • Papaconstantopoulos, D.A.1    Lach-Hab, M.2    Mehl, M.J.3
  • 44
    • 0041936720 scopus 로고    scopus 로고
    • PHYBE3 1539-3755 10.1103/PhysRevE.62.3281
    • A. C. Brańka and K. W. Wojciechowski, Phys. Rev. E PHYBE3 1539-3755 10.1103/PhysRevE.62.3281 62, 3281 (2000).
    • (2000) Phys. Rev. e , vol.62 , pp. 3281
    • Brańka, A.C.1    Wojciechowski, K.W.2
  • 47
    • 79961151749 scopus 로고    scopus 로고
    • [http://simgroup.task.gda.pl/nanoindentation.html.]
  • 48
    • 0000305345 scopus 로고    scopus 로고
    • PRPLCM 0370-1573 10.1016/S0370-1573(99)00087-3
    • H. Rafii-Tabar, Phys. Rep. PRPLCM 0370-1573 10.1016/S0370-1573(99)00087-3 325, 239 (2000).
    • (2000) Phys. Rep. , vol.325 , pp. 239
    • Rafii-Tabar, H.1
  • 49
    • 16644368584 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.42.7618
    • S. Ciraci, A. Baratoff, and I. P. Batra, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.42.7618 42, 7618 (1990).
    • (1990) Phys. Rev. B , vol.42 , pp. 7618
    • Ciraci, S.1    Baratoff, A.2    Batra, I.P.3
  • 54
    • 33846705038 scopus 로고    scopus 로고
    • Comparison between nanoindentation and scratch test hardness (scratch hardness) values of copper thin films on oxidised silicon substrates
    • DOI 10.1016/j.surfcoat.2006.10.031, PII S0257897206013314
    • S. C. D. Beegan and M. T. Laugier, Surf. Coat. Technol. SCTEEJ 0257-8972 10.1016/j.surfcoat.2006.10.031 201, 5804 (2007). (Pubitemid 46187514)
    • (2007) Surface and Coatings Technology , vol.201 , Issue.12 , pp. 5804-5808
    • Beegan, D.1    Chowdhury, S.2    Laugier, M.T.3
  • 55
    • 79961148343 scopus 로고    scopus 로고
    • (unpublished, to appear in JNCS).
    • J. Dziedzic and J. Rybicki (unpublished, to appear in JNCS).
    • Dziedzic, J.1    Rybicki, J.2


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