메뉴 건너뛰기




Volumn 88, Issue 5, 2013, Pages

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84883157867     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.88.054104     Document Type: Article
Times cited : (217)

References (100)
  • 4
    • 84866983386 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4754130
    • J. Klimeš and A. Michaelides, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4754130 137, 120901 (2012).
    • (2012) J. Chem. Phys. , vol.137 , pp. 120901
    • Klimeš, J.1    Michaelides, A.2
  • 7
    • 64849103650 scopus 로고    scopus 로고
    • JPCAFH 1089-5639 10.1021/jp8105919
    • D. M. Bates and G. S. Tschumper, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp8105919 113, 3555 (2009).
    • (2009) J. Phys. Chem. A , vol.113 , pp. 3555
    • Bates, D.M.1    Tschumper, G.S.2
  • 11
    • 84883203223 scopus 로고    scopus 로고
    • Ph.D. thesis, University of Cambridge
    • A. P. Bartók, Ph.D. thesis, University of Cambridge, 2010.
    • (2010)
    • Bartók, A.P.1
  • 13
    • 84878571921 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.87.184115
    • A. P. Bartók, R. Kondor, and G. Csányi, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.184115 87, 184115 (2013).
    • (2013) Phys. Rev. B , vol.87 , pp. 184115
    • Bartók, A.P.1    Kondor, R.2    Csányi, G.3
  • 15
    • 0348031808 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.466846
    • S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.466846 100, 7523 (1994).
    • (1994) J. Chem. Phys. , vol.100 , pp. 7523
    • Xantheas, S.S.1
  • 18
    • 1842530862 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1645777
    • N. Goldman and R. J. Saykally, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1645777 120, 4777 (2004).
    • (2004) J. Chem. Phys. , vol.120 , pp. 4777
    • Goldman, N.1    Saykally, R.J.2
  • 21
    • 18344379950 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308
    • P. L. Silvestrelli and M. Parrinello, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.82.3308 82, 3308 (1999).
    • (1999) Phys. Rev. Lett. , vol.82 , pp. 3308
    • Silvestrelli, P.L.1    Parrinello, M.2
  • 26
    • 33847673546 scopus 로고    scopus 로고
    • Predictions of the properties of water from first principles
    • DOI 10.1126/science.1136371
    • R. Bukowski, K. Szalewicz, G. C. Groenenboom, and A. van der Avoird, Science SCIEAS 0036-8075 10.1126/science.1136371 315, 1249 (2007). (Pubitemid 46364257)
    • (2007) Science , vol.315 , Issue.5816 , pp. 1249-1252
    • Bukowski, R.1    Szalewicz, K.2    Groenenboom, G.C.3    Van Der Avoird, A.4
  • 29
    • 0037155398 scopus 로고    scopus 로고
    • Development of transferable interaction models for water. IV. A flexible, all-atom polarizable potential (TTM2-F) based on geometry dependent charges derived from an ab initio monomer dipole moment surface
    • DOI 10.1063/1.1447904
    • C. J. Burnham and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1447904 116, 5115 (2002). (Pubitemid 34923870)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.12 , pp. 5115-5124
    • Burnham, C.J.1    Xantheas, S.S.2
  • 30
    • 39749138302 scopus 로고    scopus 로고
    • Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
    • DOI 10.1063/1.2837299
    • G. S. Fanourgakis and S. S. Xantheas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2837299 128, 074506 (2008). (Pubitemid 351304958)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.7 , pp. 074506
    • Fanourgakis, G.S.1    Xantheas, S.S.2
  • 37
    • 0031094323 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.473987
    • H. Partridge and D. Schwenke, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.473987 106, 4618 (1997).
    • (1997) J. Chem. Phys. , vol.106 , pp. 4618
    • Partridge, H.1    Schwenke, D.2
  • 39
    • 41049086012 scopus 로고    scopus 로고
    • Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme
    • DOI 10.1063/1.2890968
    • O. Bludský, M. Rubeš, P. Soldán, and P. Nachtigall, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2890968 128, 114102 (2008). (Pubitemid 351423182)
    • (2008) Journal of Chemical Physics , vol.128 , Issue.11 , pp. 114102
    • Bludsky, O.1    Rubes, M.2    Soldan, P.3    Nachtigall, P.4
  • 41
  • 44
    • 0037899660 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp027815+
    • P. Ren and J. Ponder, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp027815+ 107, 5933 (2003).
    • (2003) J. Phys. Chem. B , vol.107 , pp. 5933
    • Ren, P.1    Ponder, J.2
  • 45
    • 4444375419 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp0484332
    • P. Ren and J. W. Ponder, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0484332 108, 13427 (2004).
    • (2004) J. Phys. Chem. B , vol.108 , pp. 13427
    • Ren, P.1    Ponder, J.W.2
  • 48
    • 84871688953 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4736712
    • Z. Ma, Y. Zhang, and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4736712 137, 044506 (2012).
    • (2012) J. Chem. Phys. , vol.137 , pp. 044506
    • Ma, Z.1    Zhang, Y.2    Tuckerman, M.E.3
  • 50
    • 32044436959 scopus 로고    scopus 로고
    • Explicitly correlated second-order perturbation theory using density fitting and local approximations
    • DOI 10.1063/1.2150817, 054114
    • H.-J. Werner and F. R. Manby, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2150817 124, 054114 (2006). (Pubitemid 43202676)
    • (2006) Journal of Chemical Physics , vol.124 , Issue.5 , pp. 1-12
    • Werner, H.-J.1    Manby, F.R.2
  • 51
    • 37149036190 scopus 로고    scopus 로고
    • A simple and efficient CCSD(T)-F12 approximation
    • DOI 10.1063/1.2817618
    • T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2817618 127, 221106 (2007). (Pubitemid 350262191)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.22 , pp. 221106
    • Adler, T.B.1    Knizia, G.2    Werner, H.-J.3
  • 54
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
    • G. Kresse and J. Furthmüller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996). (Pubitemid 126412269)
    • (1996) Computational Materials Science , vol.6 , Issue.1 , pp. 15-50
    • Kresse, G.1    Furthmuller, J.2
  • 55
    • 25744460922 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.50.17953
    • P. Blöchl, Phys. Rev. B Condens. Matter PRBMDO 1098-0121 10.1103/PhysRevB.50.17953 50, 17953 (1994).
    • (1994) Phys. Rev. B Condens. Matter , vol.50 , pp. 17953
    • Blöchl, P.1
  • 57
    • 33745434474 scopus 로고    scopus 로고
    • Characterizing the potential energy surface of the water dimer with DFT: Failures of some popular functionals for hydrogen bonding
    • DOI 10.1021/jp0613889
    • J. A. Anderson and G. S. Tschumper, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp0613889 110, 7268 (2006). (Pubitemid 43953026)
    • (2006) Journal of Physical Chemistry A , vol.110 , Issue.22 , pp. 7268-7271
    • Anderson, J.A.1    Tschumper, G.S.2
  • 59
    • 0031028733 scopus 로고    scopus 로고
    • The water dipole moment in water clusters
    • DOI 10.1126/science.275.5301.814
    • J. K. Gregory, D. C. Clary, K. Liu, M. G. Brown, and R. J. Saykally, Science SCIEAS 0036-8075 10.1126/science.275.5301.814 275, 814 (1997). (Pubitemid 27074878)
    • (1997) Science , vol.275 , Issue.5301 , pp. 814-817
    • Gregory, J.K.1    Clary, D.C.2    Liu, K.3    Brown, M.G.4    Saykally, R.J.5
  • 63
    • 34547458530 scopus 로고    scopus 로고
    • Joint structure refinement of x-ray and neutron diffraction data on disordered materials: Application to liquid water
    • DOI 10.1088/0953-8984/19/33/335206, PII S0953898407461525
    • A. K. Soper, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/33/335206 19, 335206 (2007). (Pubitemid 47168257)
    • (2007) Journal of Physics Condensed Matter , vol.19 , Issue.33 , pp. 335206
    • Soper, A.K.1
  • 64
    • 36549091936 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.448153
    • E. Whalley, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448153 81, 4087 (1984).
    • (1984) J. Chem. Phys. , vol.81 , pp. 4087
    • Whalley, E.1
  • 65
    • 0346735076 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1749327
    • J. D. Bernal and R. H. Fowler, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1749327 1, 515 (1933).
    • (1933) J. Chem. Phys. , vol.1 , pp. 515
    • Bernal, J.D.1    Fowler, R.H.2
  • 66
    • 84857852424 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.108.105502
    • É. D. Murray and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.105502 108, 105502 (2012).
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 105502
    • Murray, É.D.1    Galli, G.2
  • 67
    • 34247627604 scopus 로고    scopus 로고
    • Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit
    • DOI 10.1063/1.2718521
    • H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2718521 126, 164501 (2007). (Pubitemid 46685455)
    • (2007) Journal of Chemical Physics , vol.126 , Issue.16 , pp. 164501
    • Lee, H.-S.1    Tuckerman, M.E.2
  • 68
    • 20844450609 scopus 로고    scopus 로고
    • Static and dynamical properties of heavy water at ambient conditions from first-principles molecular dynamics
    • DOI 10.1063/1.1908913, 204510
    • P. Sit and N. Marzari, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1908913 122, 204510 (2005). (Pubitemid 40858511)
    • (2005) Journal of Chemical Physics , vol.122 , Issue.20 , pp. 1-9
    • Sit, P.H.-L.1    Marzari, N.2
  • 69
    • 33750145288 scopus 로고    scopus 로고
    • Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit
    • DOI 10.1063/1.2354158
    • H.-S. Lee and M. E. Tuckerman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2354158 125, 154507 (2006). (Pubitemid 44601814)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.15 , pp. 154507
    • Lee, H.-S.1    Tuckerman, M.E.2
  • 71
    • 0034317110 scopus 로고    scopus 로고
    • High-quality X-ray scattering experiment on liquid water at ambient conditions
    • DOI 10.1063/1.1319614
    • G. L. Hura, J. M. Sorenson, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319614 113, 9140 (2000). (Pubitemid 32033380)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.20 , pp. 9140-9148
    • Hura, G.1    Sorenson, J.M.2    Glaeser, R.M.3    Head-Gordon, T.4
  • 73
    • 49249086601 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.101.065502
    • A. K. Soper and C. J. Benmore, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.065502 101, 065502 (2008).
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 065502
    • Soper, A.K.1    Benmore, C.J.2
  • 75
    • 0034662899 scopus 로고    scopus 로고
    • CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8
    • A. K. Soper, Chem. Phys. CMPHC2 0301-0104 10.1016/S0301-0104(00)00179-8 258, 121 (2000).
    • (2000) Chem. Phys. , vol.258 , pp. 121
    • Soper, A.K.1
  • 76
    • 46949097364 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.101.017801
    • J. A. Morrone and R. Car, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.017801 101, 017801 (2008).
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 017801
    • Morrone, J.A.1    Car, R.2
  • 77
    • 36549095724 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.448641
    • R. A. Kuharski and P. J. Rossky, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.448641 82, 5164 (1985).
    • (1985) J. Chem. Phys. , vol.82 , pp. 5164
    • Kuharski, R.A.1    Rossky, P.J.2
  • 78
    • 0035935401 scopus 로고    scopus 로고
    • Quantum effects in liquid water: Path-integral simulations of a flexible and polarizable ab initio model
    • DOI 10.1063/1.1407287
    • H. A. Stern and B. J. Berne, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1407287 115, 7622 (2001). (Pubitemid 33047857)
    • (2001) Journal of Chemical Physics , vol.115 , Issue.16 , pp. 7622-7628
    • Stern, H.A.1    Berne, B.J.2
  • 79
    • 36449006356 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.465445
    • B. Dünweg and K. Kremer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.465445 99, 6983 (1993).
    • (1993) J. Chem. Phys. , vol.99 , pp. 6983
    • Dünweg, B.1    Kremer, K.2
  • 80
    • 6444220229 scopus 로고    scopus 로고
    • JPCBFK 1520-6106 10.1021/jp0477147
    • I. C. Yeh and G. Hummer, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp0477147 108, 15873 (2004).
    • (2004) J. Phys. Chem. B , vol.108 , pp. 15873
    • Yeh, I.C.1    Hummer, G.2
  • 81
  • 85
    • 0343017595 scopus 로고
    • JCPSA6 0021-9606 10.1063/1.1676403
    • A. H. Narten and H. A. Levy, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1676403 55, 2263 (1971).
    • (1971) J. Chem. Phys. , vol.55 , pp. 2263
    • Narten, A.H.1    Levy, H.A.2
  • 86
    • 0034316640 scopus 로고    scopus 로고
    • What can X-ray scattering tell us about the radial distribution functions of water?
    • DOI 10.1063/1.1319615
    • J. M. Sorenson, G. L. Hura, R. M. Glaeser, and T. Head-Gordon, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1319615 113, 9149 (2000). (Pubitemid 32033381)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.20 , pp. 9149-9161
    • Sorenson, J.M.1    Hura, G.2    Glaeser, R.M.3    Head-Gordon, T.4
  • 87
    • 73449120389 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3273874
    • L. Fu, A. Bienenstock, and S. Brennan, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3273874 131, 234702 (2009).
    • (2009) J. Chem. Phys. , vol.131 , pp. 234702
    • Fu, L.1    Bienenstock, A.2    Brennan, S.3
  • 90
    • 84858722333 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/24/15/155102
    • V. Petkov, Y. Ren, and M. Suchomel, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/24/15/155102 24, 155102 (2012).
    • (2012) J. Phys.: Condens. Matter , vol.24 , pp. 155102
    • Petkov, V.1    Ren, Y.2    Suchomel, M.3
  • 94
    • 0000711487 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.49.471
    • A. K. Soper and R. N. Silver, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.471 49, 471 (1982).
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 471
    • Soper, A.K.1    Silver, R.N.2
  • 95
  • 96
    • 9744281106 scopus 로고    scopus 로고
    • MOPHAM 0026-8976 10.1080/00268970412331292849
    • J. C. Dore, M. Garawi, and M. C. Bellissent-Funel, Mol. Phys. MOPHAM 0026-8976 10.1080/00268970412331292849 102, 2015 (2004).
    • (2004) Mol. Phys. , vol.102 , pp. 2015
    • Dore, J.C.1    Garawi, M.2    Bellissent-Funel, M.C.3
  • 100
    • 24944544628 scopus 로고    scopus 로고
    • Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement
    • DOI 10.1103/PhysRevB.72.104204, 104204
    • A. K. Soper, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.72.104204 72, 104204 (2005). (Pubitemid 43022362)
    • (2005) Physical Review B - Condensed Matter and Materials Physics , vol.72 , Issue.10 , pp. 1-12
    • Soper, A.K.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.