SCOPUS 정보 검색 플랫폼

Journal of Chemical Theory and Computation

Volumn 10, Issue 8, 2014, Pages 3417-3422

Application of diffusion Monte Carlo to materials dominated by van der Waals interactions

(5) Benali, Anouar a Shulenburger, Luke b Romero, Nichols A a Kim, Jeongnim c Von Lilienfeld, O Anatole a,d

a ARGONNE NATIONAL LABORATORY (United States)

b SANDIA NATIONAL LABORATORIES (United States)

c OAK RIDGE NATIONAL LABORATORY (United States)

d UNIVERSITY OF BASEL (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84904677558 PISSN: 15499618 EISSN: 15499626 Source Type: Journal
DOI: 10.1021/ct5003225 Document Type: Article

Times cited : (85)

References (72)

1
- 10644250257
- Hohenberg, P.; Kohn, W. Phys. Rev. 1964, 136, B864-B871
- (1964) Phys. Rev. , vol.136
- Hohenberg, P.¹ Kohn, W.²

2
- 0042113153
- Kohn, W.; Sham, L. J. Phys. Rev. 1965, 140, A1133-A1138
- (1965) Phys. Rev. , vol.140
- Kohn, W.¹ Sham, L.J.²

3
- 1642408436
- Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Phys. Rev. B 2004, 69, 075102
- (2004) Phys. Rev. B , vol.69 , pp. 075102
- Staroverov, V.N.¹ Scuseria, G.E.² Tao, J.³ Perdew, J.P.⁴

4
- 34347390658
- Lin, I.-C.; Coutinho-Neto, M. D.; Felsenheimer, C.; von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U. Phys. Rev. B 2007, 75, 205131
- (2007) Phys. Rev. B , vol.75 , pp. 205131
- Lin, I.-C.¹ Coutinho-Neto, M.D.² Felsenheimer, C.³ Von Lilienfeld, O.A.⁴ Tavernelli, I.⁵ Rothlisberger, U.⁶

5
- 3242718844
- Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Phys. Rev. Lett. 2004, 92, 246401
- (2004) Phys. Rev. Lett. , vol.92 , pp. 246401
- Dion, M.¹ Rydberg, H.² Schröder, E.³ Langreth, D.C.⁴ Lundqvist, B.I.⁵

6
- 0037039459
- Wu, Q.; Yang, W. J. Chem. Phys. 2002, 116, 515-524
- (2002) J. Chem. Phys. , vol.116 , pp. 515-524
- Wu, Q.¹ Yang, W.²

7
- 4043164887
- Grimme, S. J. Comput. Chem. 2004, 25, 1463-1473
- (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
- Grimme, S.¹

8
- 19644400832
- von Lilienfeld, O. A.; Tavernelli, I.; Rothlisberger, U.; Sebastiani, D. Phys. Rev. Lett. 2004, 93, 153004
- (2004) Phys. Rev. Lett. , vol.93 , pp. 153004
- Von Lilienfeld, O.A.¹ Tavernelli, I.² Rothlisberger, U.³ Sebastiani, D.⁴

9
- 38949121770
- Silvestrelli, P. L. Phys. Rev. Lett. 2008, 100, 053002
- (2008) Phys. Rev. Lett. , vol.100 , pp. 053002
- Silvestrelli, P.L.¹

10
- 61349180195
- Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005
- (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
- Tkatchenko, A.¹ Scheffler, M.²

11
- 84863609102
- Torres, E.; DiLabio, G. A. J. Phys. Chem. Lett. 2012, 3, 1738-1744
- (2012) J. Phys. Chem. Lett. , vol.3 , pp. 1738-1744
- Torres, E.¹ Dilabio, G.A.²

12
- 8644245140
- LeSar, R. J. Phys. Chem. 1984, 88, 4272-4278
- (1984) J. Phys. Chem. , vol.88 , pp. 4272-4278
- Lesar, R.¹

13
- 10844235866
- Meijer, E. J.; Sprik, M. J. Chem. Phys. 1996, 105, 8684
- (1996) J. Chem. Phys. , vol.105 , pp. 8684
- Meijer, E.J.¹ Sprik, M.²

14
- 0035932162
- Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. J. Chem. Phys. 2001, 114, 5149-5155
- (2001) J. Chem. Phys. , vol.114 , pp. 5149-5155
- Elstner, M.¹ Hobza, P.² Frauenheim, T.³ Suhai, S.⁴ Kaxiras, E.⁵

15
- 0035891306
- Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. J. Chem. Phys. 2001, 115, 8748-8757
- (2001) J. Chem. Phys. , vol.115 , pp. 8748-8757
- Wu, X.¹ Vargas, M.C.² Nayak, S.³ Lotrich, V.⁴ Scoles, G.⁵

16
- 0037039459
- Wu, Q.; Yang, W. J. Chem. Phys. 2002, 116, 515-524
- (2002) J. Chem. Phys. , vol.116 , pp. 515-524
- Wu, Q.¹ Yang, W.²

17
- 0006838610
- Sánchez-Portal, D.; Ordejón, P.; Artacho, E.; Soler, J. M. Int. J. Quantum Chem. 1997, 65, 453-461
- (1997) Int. J. Quantum Chem. , vol.65 , pp. 453-461
- Sánchez-Portal, D.¹ Ordejón, P.² Artacho, E.³ Soler, J.M.⁴

18
- 0040127479
- Bade, W. L. J. Chem. Phys. 1957, 27, 1280-1284
- (1957) J. Chem. Phys. , vol.27 , pp. 1280-1284
- Bade, W.L.¹

19
- 33747602353
- Donchev, A. G. J. Chem. Phys. 2006, 125, 074713
- (2006) J. Chem. Phys. , vol.125 , pp. 074713
- Donchev, A.G.¹

20
- 48449090171
- Tkatchenko, A.; von Lilienfeld, O. A. Phys. Rev. B 2008, 78, 045116
- (2008) Phys. Rev. B , vol.78 , pp. 045116
- Tkatchenko, A.¹ Von Lilienfeld, O.A.²

21
- 77953814353
- von Lilienfeld, O. A.; Tkatchenko, A. J. Chem. Phys. 2010, 132, 234109
- (2010) J. Chem. Phys. , vol.132 , pp. 234109
- Von Lilienfeld, O.A.¹ Tkatchenko, A.²

22
- 77952022415
- Shtogun, Y. V.; Woods, L. M. J. Phys. Chem. Lett. 2010, 1, 1356-1362
- (2010) J. Phys. Chem. Lett. , vol.1 , pp. 1356-1362
- Shtogun, Y.V.¹ Woods, L.M.²

23
- 36849132554
- Axilrod, B. M.; Teller, E. J. Chem. Phys. 1943, 11, 299-300
- (1943) J. Chem. Phys. , vol.11 , pp. 299-300
- Axilrod, B.M.¹ Teller, E.²

24
- 0000583831
- Muto, Y. J. Phys. Math. Soc. Jpn. 1943, 17, 629
- (1943) J. Phys. Math. Soc. Jpn. , vol.17 , pp. 629
- Muto, Y.¹

25
- 84866265918
- DiStasio, R. A.; von Lilienfeld, O. A.; Tkatchenko, A. Proc. Natl. Acad. Sci. U.S.A. 2012, 109, 14791-14795
- (2012) Proc. Natl. Acad. Sci. U.S.A. , vol.109 , pp. 14791-14795
- Distasio, R.A.¹ Von Lilienfeld, O.A.² Tkatchenko, A.³

26
- 84873668306
- de-la Roza, A. O.; Johnson, E. R. J. Chem. Phys. 2013, 138, 054103
- (2013) J. Chem. Phys. , vol.138 , pp. 054103
- De-La Roza, A.O.¹ Johnson, E.R.²

27
- 6944251055
- Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622
- (1934) Phys. Rev. , vol.46 , pp. 618-622
- Møller, C.¹ Plesset, M.S.²

28
- 0842333162
- Tsuzuki, S.; Honda, K.; Uchimaru, T.; Mikami, M. J. Chem. Phys. 2004, 120, 647-659
- (2004) J. Chem. Phys. , vol.120 , pp. 647-659
- Tsuzuki, S.¹ Honda, K.² Uchimaru, T.³ Mikami, M.⁴

29
- 0006244148
- Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479-483
- (1989) Chem. Phys. Lett. , vol.157 , pp. 479-483
- Raghavachari, K.¹ Trucks, G.W.² Pople, J.A.³ Head-Gordon, M.⁴

30
- 33744470857
- Jurecka, P.; Sponer, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006, 8, 1985-1993
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985-1993
- Jurecka, P.¹ Sponer, J.² Cerny, J.³ Hobza, P.⁴

31
- 84872619319
- Booth, G. H.; Grüneis, A.; Kresse, G.; Alavi, A. Nature 2013, 493, 365-370
- (2013) Nature , vol.493 , pp. 365-370
- Booth, G.H.¹ Grüneis, A.² Kresse, G.³ Alavi, A.⁴

32
- 84863707936
- Morales, M. A.; McMinis, J.; Clark, B. K.; Kim, J.; Scuseria, G. E. J. Chem. Theory Comput. 2012, 8, 2181-2188
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 2181-2188
- Morales, M.A.¹ McMinis, J.² Clark, B.K.³ Kim, J.⁴ Scuseria, G.E.⁵

33
- 84885397303
- Dubecký, M.; Jurecka, P.; Derian, R.; Hobza, P.; Otyepka, M.; Mitas, L. J. Chem. Theory Comput. 2013, 9, 4287-4292
- (2013) J. Chem. Theory Comput. , vol.9 , pp. 4287-4292
- Dubecký, M.¹ Jurecka, P.² Derian, R.³ Hobza, P.⁴ Otyepka, M.⁵ Mitas, L.⁶

34
- 84892414077
- Shulenburger, L.; Mattsson, T. R. Phys. Rev. B 2013, 88, 245117
- (2013) Phys. Rev. B , vol.88 , pp. 245117
- Shulenburger, L.¹ Mattsson, T.R.²

35
- 0000566681
- Reynolds, P. J.; Ceperley, D. M.; Alder, B. J.; Lester, W. A. J. Chem. Phys. 1982, 77, 5593-5603
- (1982) J. Chem. Phys. , vol.77 , pp. 5593-5603
- Reynolds, P.J.¹ Ceperley, D.M.² Alder, B.J.³ Lester, W.A.⁴

36
- 0035529353
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.; Rajagopal, G. Rev. Mod. Phys. 2001, 73, 33-83
- (2001) Rev. Mod. Phys. , vol.73 , pp. 33-83
- Foulkes, W.M.C.¹ Mitas, L.² Needs, R.J.³ Rajagopal, G.⁴

37
- 36449004763
- Umrigar, C. J.; Nightingale, M. P.; Runge, K. J. J. Chem. Phys. 1993, 99, 2865-2890
- (1993) J. Chem. Phys. , vol.99 , pp. 2865-2890
- Umrigar, C.J.¹ Nightingale, M.P.² Runge, K.J.³

38
- 0003776422
- World Scientic: London.
- Hammond, B.; Lester, W.; Reynolds, P. Monte Carlo Methods in Ab Initio Quantum Chemistry; World Scientic: London, 1994.
- (1994) Monte Carlo Methods in Ab Initio Quantum Chemistry
- Hammond, B.¹ Lester, W.² Reynolds, P.³

39
- 84874325224
- Kim, J.; Esler, K. P.; McMinis, J.; Morales, M. A.; Clark, B. K.; Shulenburger, L.; Ceperley, D. M. J. Phys.: Conf. Ser. 2012, 402, 012008
- (2012) J. Phys.: Conf. Ser. , vol.402 , pp. 012008
- Kim, J.¹ Esler, K.P.² McMinis, J.³ Morales, M.A.⁴ Clark, B.K.⁵ Shulenburger, L.⁶ Ceperley, D.M.⁷

40
- 84880308497
- Quantum Monte Carlo algorithms: Making most of large-scale multi/many-core clusters
- Chattanooga, TN, July 11-15.
- Kim, J.; Esler, K.; McMinis, J.; Ceperley, D. M. Quantum Monte Carlo algorithms: Making most of large-scale multi/many-core clusters. Proceedings of the 2010 Scientific Discovery through Advanced Computing (SciDac) Conference, Chattanooga, TN, July 11-15, 2010.
- (2010) Proceedings of the 2010 Scientific Discovery Through Advanced Computing (SciDac) Conference
- Kim, J.¹ Esler, K.² McMinis, J.³ Ceperley, D.M.⁴

41
- 84863021287
- Esler, K.; Kim, J.; Shulenburger, L.; Ceperley, D. Comput. Sci. Eng. 2012, 14, 40-51
- (2012) Comput. Sci. Eng. , vol.14 , pp. 40-51
- Esler, K.¹ Kim, J.² Shulenburger, L.³ Ceperley, D.⁴

42
- 84921502132
- Giannozzi, P. J. Phys. 2009, 29, 395502
- (2009) J. Phys. , vol.29 , pp. 395502
- Giannozzi, P.¹

43
- 26144450583
- Perdew, J. P.; Zunger, A. Phys. Rev. B 1981, 23, 5048-5079
- (1981) Phys. Rev. B , vol.23 , pp. 5048-5079
- Perdew, J.P.¹ Zunger, A.²

44
- 1842816907
- Monkhorst, H. J.; Pack, J. D. Phys. Rev. B 1976, 13, 5188-5192
- (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
- Monkhorst, H.J.¹ Pack, J.D.²

45
- 0001073472
- Umrigar, C. J.; Wilson, K. G.; Wilkins, J. W. Phys. Rev. Lett. 1988, 60, 1719-1722
- (1988) Phys. Rev. Lett. , vol.60 , pp. 1719-1722
- Umrigar, C.J.¹ Wilson, K.G.² Wilkins, J.W.³

46
- 0000435255
- Mitáš, L.; Shirley, E. L.; Ceperley, D. M. J. Chem. Phys. 1991, 95, 3467-3475
- (1991) J. Chem. Phys. , vol.95 , pp. 3467-3475
- Mitáš, L.¹ Shirley, E.L.² Ceperley, D.M.³

47
- 24544460330
- Hamann, D. R.; Schlüter, M.; Chiang, C. Phys. Rev. Lett. 1979, 43, 1494-1497
- (1979) Phys. Rev. Lett. , vol.43 , pp. 1494-1497
- Hamann, D.R.¹ Schlüter, M.² Chiang, C.³

48
- 84906281781
- Opium Pseuopotential Generation Project, Version 3.7; (accessed 2013).
- Walter, E. J. Opium Pseuopotential Generation Project, Version 3.7; http://opium.sourceforge.net (accessed 2013).
- Walter, E.J.¹

49
- 0035842238
- Williamson, A. J.; Hood, R. Q.; Grossman, J. C. Phys. Rev. Lett. 2001, 87, 246406
- (2001) Phys. Rev. Lett. , vol.87 , pp. 246406
- Williamson, A.J.¹ Hood, R.Q.² Grossman, J.C.³

50
- 84977266737
- Ewald, P. P. Ann. Phys. 1921, 369, 253-287
- (1921) Ann. Phys. , vol.369 , pp. 253-287
- Ewald, P.P.¹

51
- 0001626212
- Fraser, L. M.; Foulkes, W. M. C.; Rajagopal, G.; Needs, R. J.; Kenny, S. D.; Williamson, A. J. Phys. Rev. B 1996, 53, 1814-1832
- (1996) Phys. Rev. B , vol.53 , pp. 1814-1832
- Fraser, L.M.¹ Foulkes, W.M.C.² Rajagopal, G.³ Needs, R.J.⁴ Kenny, S.D.⁵ Williamson, A.J.⁶

52
- 33747703741
- Chiesa, S.; Ceperley, D. M.; Martin, R. M.; Holzmann, M. Phys. Rev. Lett. 2006, 97, 076404
- (2006) Phys. Rev. Lett. , vol.97 , pp. 076404
- Chiesa, S.¹ Ceperley, D.M.² Martin, R.M.³ Holzmann, M.⁴

53
- 21144445955
- Heitler, W.; London, F. Z. Phys. 1927, 44, 455
- (1927) Z. Phys. , vol.44 , pp. 455
- Heitler, W.¹ London, F.²

54
- 34250689173
- Eisenschitz, R.; London, F. Z. Phys. 1930, 60, 491
- (1930) Z. Phys. , vol.60 , pp. 491
- Eisenschitz, R.¹ London, F.²

55
- 34249063631
- Podeszwa, R.; Szalewicz, K. J. Chem. Phys. 2007, 126, 194101
- (2007) J. Chem. Phys. , vol.126 , pp. 194101
- Podeszwa, R.¹ Szalewicz, K.²

56
- 84863215429
- Vinet, P.; Ferrante, J.; Smith, J. R.; Rose, J. H. J. Phys. C: Solid State Phys. 1986, 19, L467
- (1986) J. Phys. C: Solid State Phys. , vol.19 , pp. 467
- Vinet, P.¹ Ferrante, J.² Smith, J.R.³ Rose, J.H.⁴

57
- 77951680464
- Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
- (2010) J. Chem. Phys. , vol.132 , pp. 154104
- Grimme, S.¹ Antony, J.² Ehrlich, S.³ Krieg, H.⁴

58
- 36549094440
- Herman, P. R.; LaRocque, P. E.; B. P. Stoicheff, B. P. J. Chem. Phys. 1988, 89, 4535
- (1988) J. Chem. Phys. , vol.89 , pp. 4535
- Herman, P.R.¹ Larocque, P.E.² Stoicheff B P, B.P.³

59
- 0001684601
- Schwalbe, L. A.; Crawford, R. K.; Chen, H. H.; Aziz, R. A. J. Chem. Phys. 1977, 66, 4493
- (1977) J. Chem. Phys. , vol.66 , pp. 4493
- Schwalbe, L.A.¹ Crawford, R.K.² Chen, H.H.³ Aziz, R.A.⁴

60
- 33745024061
- Anderson, M.; Swenson, C. J. Phys. Chem. Solids 1975, 36, 145-162
- (1975) J. Phys. Chem. Solids , vol.36 , pp. 145-162
- Anderson, M.¹ Swenson, C.²

61
- 0034261156
- Rościszewski, K.; Paulus, B.; Fulde, P.; Stoll, H. Phys. Rev. B 2000, 62, 5482
- (2000) Phys. Rev. B , vol.62 , pp. 5482
- Rościszewski, K.¹ Paulus, B.² Fulde, P.³ Stoll, H.⁴

62
- 0042206845
- Slavicek, P.; Kalus, R.; Paska, P.; Odvarkova, I.; Hobza, P.; Malijevsky, A. J. Chem. Phys. 2003, 119, 2102
- (2003) J. Chem. Phys. , vol.119 , pp. 2102
- Slavicek, P.¹ Kalus, R.² Paska, P.³ Odvarkova, I.⁴ Hobza, P.⁵ Malijevsky, A.⁶

63
- 0037012390
- PMID: 11916422.
- Reha, D.; Kabelac, M.; Ryjacek, F.; Sponer, J.; Sponer, J. E.; Elstner, M.; Suhai, S.; Hobza, P. J. Am. Chem. Soc. 2002, 124, 3366-3376, PMID: 11916422.
- (2002) J. Am. Chem. Soc. , vol.124 , pp. 3366-3376
- Reha, D.¹ Kabelac, M.² Ryjacek, F.³ Sponer, J.⁴ Sponer, J.E.⁵ Elstner, M.⁶ Suhai, S.⁷ Hobza, P.⁸

64
- 0028450106
- Waring, M. J.; Bailly, C. J. Mol. Recognit. 1994, 7, 109-122
- (1994) J. Mol. Recognit. , vol.7 , pp. 109-122
- Waring, M.J.¹ Bailly, C.²

65
- 84906258447
- Poljakova, J.; Eckschlager, T.; Hrebackova, J.; Hrabeta, J.; Stiborova, M. Biochem. Pharmacol. 2001, 1675
- (2001) Biochem. Pharmacol. , pp. 1675
- Poljakova, J.¹ Eckschlager, T.² Hrebackova, J.³ Hrabeta, J.⁴ Stiborova, M.⁵

66
- 0023617219
- Auclair, C. Arch. Biochem. Biophys. 1987, 1, 1-14
- (1987) Arch. Biochem. Biophys. , vol.1 , pp. 1-14
- Auclair, C.¹

67
- 38349153878
- Lin, I.-C.; von Lilienfeld, O. A.; Coutinho-Neto, M. D.; Tavernelli, I.; Rothlisberger, U. J. Phys. Chem. B 2007, 111, 14346-14354
- (2007) J. Phys. Chem. B , vol.111 , pp. 14346-14354
- Lin, I.-C.¹ Von Lilienfeld, O.A.² Coutinho-Neto, M.D.³ Tavernelli, I.⁴ Rothlisberger, U.⁵

68
- 77958455465
- Kolar, M.; Kubar, T.; Hobza, P. J. Phys. Chem. B 2010, 114, 13446
- (2010) J. Phys. Chem. B , vol.114 , pp. 13446
- Kolar, M.¹ Kubar, T.² Hobza, P.³

69
- 61349180195
- Tkatchenko, A.; Scheffler, M. Phys. Rev. Lett. 2009, 102, 073005
- (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
- Tkatchenko, A.¹ Scheffler, M.²

70
- 84861873145
- Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M. Phys. Rev. Lett. 2012, 108, 236402
- (2012) Phys. Rev. Lett. , vol.108 , pp. 236402
- Tkatchenko, A.¹ Distasio, R.A.² Car, R.³ Scheffler, M.⁴

71
- 84897821292
- Ambrosetti, A.; Reilly, A. M.; DiStasio, R. A.; Tkatchenko, A. J. Chem. Phys. 2014, 140, 18A508
- (2014) J. Chem. Phys. , vol.140
- Ambrosetti, A.¹ Reilly, A.M.² Distasio, R.A.³ Tkatchenko, A.⁴

72
- 84897585985
- Ambrosetti, A.; Alfè, D.; DiStasio, R. A.; Tkatchenko, A. J. Phys. Chem. Lett. 2014, 5, 849-855
- (2014) J. Phys. Chem. Lett. , vol.5 , pp. 849-855
- Ambrosetti, A.¹ Alfè, D.² Distasio, R.A.³ Tkatchenko, A.⁴

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