SCOPUS 정보 검색 플랫폼

International Journal of Quantum Chemistry

Volumn 114, Issue 2, 2014, Pages 94-101

Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials

(1) Wagner, Lucas K a

a United States of America (United States)

Author keywords

electronic structure; energy; quantum monte carlo

Indexed keywords

AB INITIO CALCULATIONS; ALTERNATIVE SOURCE; ENERGY; MATERIALS DESIGN; PHYSICAL PRINCIPLES; QUANTUM MONTE CARLO; QUANTUM MONTE CARLO METHODS; SOLAR ELECTRICITY;

ELECTRONIC STRUCTURE; GREENHOUSE GASES; MONTE CARLO METHODS;

DESIGN FOR TESTABILITY;

EID: 84889888455 PISSN: 00207608 EISSN: 1097461X Source Type: Journal
DOI: 10.1002/qua.24526 Document Type: Review

Times cited : (38)

References (79)

1
- 0000793139
- G. Moore, Electronics 1965, 38, 114.
- (1965) Electronics , vol.38 , pp. 114
- Moore, G.¹

2
- 84889880054
- Materials genome initiative, the white house Accessed on 29 July 2013
- Materials genome initiative, the white house, Available at: http://www.whitehouse.gov/mgi. Accessed on 29 July 2013.

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

4
- 62049084720
- L. K. Wagner, M. Bajdich, L. Mitas, J. Comput. Phys. 2009, 228, 3390.
- (2009) J. Comput. Phys. , vol.228 , pp. 3390
- Wagner, L.K.¹ Bajdich, M.² Mitas, L.³

5
- 0000600475
- W. Kutzelnigg, Theor. Chim. Acta 1985, 68, 445.
- (1985) Theor. Chim. Acta , vol.68 , pp. 445
- Kutzelnigg, W.¹

6
- 68849097406
- G. H. Booth, A. J. W. Thom, A. Alavi, J. Chem. Phys. 2009, 131, 054106.
- (2009) J. Chem. Phys. , vol.131 , pp. 054106
- Booth, G.H.¹ Thom, A.J.W.² Alavi, A.³

7
- 7544248602
- S. Zhang, H. Krakauer, Phys. Rev. Lett. 2003, 90, 136401.
- (2003) Phys. Rev. Lett. , vol.90 , pp. 136401
- Zhang, S.¹ Krakauer, H.²

8
- 36149026862
- W. L. McMillan, Phys. Rev. 1965, 138, A442.
- (1965) Phys. Rev. , vol.138
- McMillan, W.L.¹

9
- 33947227272
- C. J. Umrigar, J. Toulouse, C. Filippi, S. Sorella, R. G. Hennig, Phys. Rev. Lett. 2007, 98, 110201.
- (2007) Phys. Rev. Lett. , vol.98 , pp. 110201
- Umrigar, C.J.¹ Toulouse, J.² Filippi, C.³ Sorella, S.⁴ Hennig, R.G.⁵

10
- 0007075256
- R. Grimm, R. Storer, J. Comput. Phys. 1971, 7, 134.
- (1971) J. Comput. Phys. , vol.7 , pp. 134
- Grimm, R.¹ Storer, R.²

11
- 0035529353
- W. M. C. Foulkes, L. Mitas, R. J. Needs, G. Rajagopal, Rev. Mod. Phys. 2001, 73, 33.
- (2001) Rev. Mod. Phys. , vol.73 , pp. 33
- Foulkes, W.M.C.¹ Mitas, L.² Needs, R.J.³ Rajagopal, G.⁴

12
- 4243756612
- S. Baroni, S. Moroni, Phys. Rev. Lett. 1999, 82, 4745.
- (1999) Phys. Rev. Lett. , vol.82 , pp. 4745
- Baroni, S.¹ Moroni, S.²

13
- 34547358058
- L. K. Wagner, J. Phys. Condens. Matter 2007, 19, 343201.
- (2007) J. Phys. Condens. Matter , vol.19 , pp. 343201
- Wagner, L.K.¹

14
- 0037436825
- L. Wagner, L. Mitas, Chem. Phys. Lett. 2003, 370, 412.
- (2003) Chem. Phys. Lett. , vol.370 , pp. 412
- Wagner, L.¹ Mitas, L.²

15
- 55349119493
- M. Burkatzki, C. Filippi, M. Dolg, J. Chem. Phys. 2008, 129, 164115.
- (2008) J. Chem. Phys. , vol.129 , pp. 164115
- Burkatzki, M.¹ Filippi, C.² Dolg, M.³

16
- 77957678042
- J. Kolorenĉ, S. Hu, L. Mitas, Phys. Rev. B 2010, 82, 115108.
- (2010) Phys. Rev. B , vol.82 , pp. 115108
- Kolorenĉ, J.¹ Hu, S.² Mitas, L.³

17
- 34547370584
- M. Burkatzki, C. Filippi, M. Dolg, J. Chem. Phys. 2007, 126, 234105.
- (2007) J. Chem. Phys. , vol.126 , pp. 234105
- Burkatzki, M.¹ Filippi, C.² Dolg, M.³

18
- 18744379498
- J. R. Trail, R. J. Needs, J. Chem. Phys. 2005, 122, 174109.
- (2005) J. Chem. Phys. , vol.122 , pp. 174109
- Trail, J.R.¹ Needs, R.J.²

19
- 0001558270
- L. Mitas, Phys. Rev. A 1994, 49, 4411.
- (1994) Phys. Rev. A , vol.49 , pp. 4411
- Mitas, L.¹

20
- 0000435255
- L. Mitas, E. L. Shirley, D. M. Ceperley, J. Chem. Phys. 1991, 95, 3467.
- (1991) J. Chem. Phys. , vol.95 , pp. 3467
- Mitas, L.¹ Shirley, E.L.² Ceperley, D.M.³

21
- 33750472998
- M. Casula, Phys. Rev. B 2006, 74, 161102(R).
- (2006) Phys. Rev. B , vol.74
- Casula, M.¹

22
- 72249083940
- R. J. Needs, M. D. Towler, N. D. Drummond, P. López Ríos, J. Phys. Condens. Matter 2010, 22, 023201.
- (2010) J. Phys. Condens. Matter , vol.22 , pp. 023201
- Needs, R.J.¹ Towler, M.D.² Drummond, N.D.³ López Ríos, P.⁴

23
- 84889883243
- QMCPACK Accessed on 29 July 2013
- QMCPACK, Available at: http://qmcpack.cmscc.org/. Accessed on 29 July 2013.

24
- 84889880547
- Cornell Holland Abinitio Materials Package-CHAMP Accessed on 29 July 2013
- Cornell Holland Abinitio Materials Package-CHAMP, Available at: http://pages.physics.cornell.edu/~cyrus/champ.html. Accessed on 29 July 2013.

25
- 0035120981
- J. C. Grossman, M. Rohlfing, L. Mitas, S. G. Louie, M. L. Cohen, Phys. Rev. Lett. 2001, 86, 472.
- (2001) Phys. Rev. Lett. , vol.86 , pp. 472
- Grossman, J.C.¹ Rohlfing, M.² Mitas, L.³ Louie, S.G.⁴ Cohen, M.L.⁵

26
- 1642402969
- A. Aspuru-Guzik, O. El Akramine, J. C. Grossman, W. A. Lester, J. Chem. Phys. 2004, 120, 3049.
- (2004) J. Chem. Phys. , vol.120 , pp. 3049
- Aspuru-Guzik, A.¹ El Akramine, O.² Grossman, J.C.³ Lester, W.A.⁴

27
- 2942642471
- E. W. Draeger, J. C. Grossman, A. J. Williamson, G. Galli, J. Chem. Phys. 2004, 120, 10807.
- (2004) J. Chem. Phys. , vol.120 , pp. 10807
- Draeger, E.W.¹ Grossman, J.C.² Williamson, A.J.³ Galli, G.⁴

28
- 70349204069
- C. Filippi, M. Zaccheddu, F. Buda, J. Chem. Theory Comput. 2009, 5, 2074.
- (2009) J. Chem. Theory Comput. , vol.5 , pp. 2074
- Filippi, C.¹ Zaccheddu, M.² Buda, F.³

29
- 77951117737
- O. Valsson, C. Filippi, J. Chem. Theory Comput. 2010, 6, 1275.
- (2010) J. Chem. Theory Comput. , vol.6 , pp. 1275
- Valsson, O.¹ Filippi, C.²

30
- 84864251273
- O. Valsson, C. Angeli, C. Filippi, Phys. Chem. Chem. Phys. 2012, 14, 11015.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 11015
- Valsson, O.¹ Angeli, C.² Filippi, C.³

31
- 0001517420
- W. M. C. Foulkes, R. Q. Hood, R. J. Needs, Phys. Rev. B 1999, 60, 4558.
- (1999) Phys. Rev. B , vol.60 , pp. 4558
- Foulkes, W.M.C.¹ Hood, R.Q.² Needs, R.J.³

32
- 0001744523
- R. Assaraf, M. Caffarel, Phys. Rev. Lett. 1999, 83, 4682.
- (1999) Phys. Rev. Lett. , vol.83 , pp. 4682
- Assaraf, R.¹ Caffarel, M.²

33
- 0348207641
- R. Assaraf, M. Caffarel, J. Chem. Phys. 2003, 119, 10536.
- (2003) J. Chem. Phys. , vol.119 , pp. 10536
- Assaraf, R.¹ Caffarel, M.²

34
- 22544474999
- M. W. Lee, M. Mella, A. M. Rappe, J. Chem. Phys. 2005, 122, 244103.
- (2005) J. Chem. Phys. , vol.122 , pp. 244103
- Lee, M.W.¹ Mella, M.² Rappe, A.M.³

35
- 18044384242
- S. Chiesa, D. M. Ceperley, S. Zhang, Phys. Rev. Lett. 2005, 94, 036404.
- (2005) Phys. Rev. Lett. , vol.94 , pp. 036404
- Chiesa, S.¹ Ceperley, D.M.² Zhang, S.³

36
- 34548855740
- A. Badinski, R. J. Needs, Phys. Rev. E 2007, 76, 036707.
- (2007) Phys. Rev. e , vol.76 , pp. 036707
- Badinski, A.¹ Needs, R.J.²

37
- 57649225621
- A. Badinski, J. R. Trail, R. J. Needs, J. Chem. Phys. 2008, 129, 224101.
- (2008) J. Chem. Phys. , vol.129 , pp. 224101
- Badinski, A.¹ Trail, J.R.² Needs, R.J.³

38
- 41049093100
- M. C. Per, S. P. Russo, I. K. Snook, J. Chem. Phys. 2008, 128, 114106.
- (2008) J. Chem. Phys. , vol.128 , pp. 114106
- Per, M.C.¹ Russo, S.P.² Snook, I.K.³

39
- 78650660675
- A. Badinski, P. D. Haynes, J. R. Trail, R. J. Needs, J. Phys. Condens. Matter 2010, 22, 074202.
- (2010) J. Phys. Condens. Matter , vol.22 , pp. 074202
- Badinski, A.¹ Haynes, P.D.² Trail, J.R.³ Needs, R.J.⁴

40
- 40949123115
- C. Attaccalite, S. Sorella, Phys. Rev. Lett. 2008, 100, 114501.
- (2008) Phys. Rev. Lett. , vol.100 , pp. 114501
- Attaccalite, C.¹ Sorella, S.²

41
- 84869021494
- A. Zen, D. Zhelyazov, L. Guidoni, J. Chem. Theory Comput. 2012, 8, 4204.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 4204
- Zen, A.¹ Zhelyazov, D.² Guidoni, L.³

42
- 84874910231
- S. Saccani, C. Filippi, S. Moroni, J. Chem. Phys. 2013, 138, 084109.
- (2013) J. Chem. Phys. , vol.138 , pp. 084109
- Saccani, S.¹ Filippi, C.² Moroni, S.³

43
- 77953084108
- L. K. Wagner, J. C. Grossman, Phys. Rev. Lett. 2010, 104, 210201.
- (2010) Phys. Rev. Lett. , vol.104 , pp. 210201
- Wagner, L.K.¹ Grossman, J.C.²

44
- 19644400749
- C. Pierleoni, D. M. Ceperley, M. Holzmann, Phys. Rev. Lett. 2004, 93, 146402.
- (2004) Phys. Rev. Lett. , vol.93 , pp. 146402
- Pierleoni, C.¹ Ceperley, D.M.² Holzmann, M.³

45
- 18144397224
- J. C. Grossman, L. Mitas, Phys. Rev. Lett. 2005, 94, 056403.
- (2005) Phys. Rev. Lett. , vol.94 , pp. 056403
- Grossman, J.C.¹ Mitas, L.²

46
- 4243604346
- R. P. Feynman, M. Cohen, Phys. Rev. 1956, 102, 1189.
- (1956) Phys. Rev. , vol.102 , pp. 1189
- Feynman, R.P.¹ Cohen, M.²

47
- 0347566004
- M. Holzmann, D. M. Ceperley, C. Pierleoni, K. Esler, Phys. Rev. E 2003, 68, 046707.
- (2003) Phys. Rev. e , vol.68 , pp. 046707
- Holzmann, M.¹ Ceperley, D.M.² Pierleoni, C.³ Esler, K.⁴

48
- 84869054105
- E. Neuscamman, Phys. Rev. Lett. 2012, 109, 203001.
- (2012) Phys. Rev. Lett. , vol.109 , pp. 203001
- Neuscamman, E.¹

49
- 80051952539
- M. Marchi, S. Azadi, S. Sorella, Phys. Rev. Lett. 2011, 107, 086807.
- (2011) Phys. Rev. Lett. , vol.107 , pp. 086807
- Marchi, M.¹ Azadi, S.² Sorella, S.³

50
- 66749192634
- P. K. V. V. Nukala, P. R. C. Kent, J. Chem. Phys. 2009, 130, 204105.
- (2009) J. Chem. Phys. , vol.130 , pp. 204105
- Nukala, P.K.V.V.¹ Kent, P.R.C.²

51
- 84855280747
- B. K. Clark, M. A. Morales, J. McMinis, J. Kim, G. E. Scuseria, J. Chem. Phys. 2011, 135, 244105.
- (2011) J. Chem. Phys. , vol.135 , pp. 244105
- Clark, B.K.¹ Morales, M.A.² McMinis, J.³ Kim, J.⁴ Scuseria, G.E.⁵

52
- 84862232231
- F. Fracchia, C. Filippi, C. Amovilli, J. Chem. Theory Comput. 2012, 8, 1943.
- (2012) J. Chem. Theory Comput. , vol.8 , pp. 1943
- Fracchia, F.¹ Filippi, C.² Amovilli, C.³

53
- 84859530189
- F. R. Petruzielo, J. Toulouse, C. J. Umrigar, J. Chem. Phys. 2012, 136, 124116.
- (2012) J. Chem. Phys. , vol.136 , pp. 124116
- Petruzielo, F.R.¹ Toulouse, J.² Umrigar, C.J.³

54
- 67649421385
- Z. Wu, Y. Kanai, J. C. Grossman, Phys. Rev. B 2009, 79, 201309.
- (2009) Phys. Rev. B , vol.79 , pp. 201309
- Wu, Z.¹ Kanai, Y.² Grossman, J.C.³

55
- 84861909703
- L. K. Wagner, E. H. Majzoub, M. D. Allendorf, J. C. Grossman, Phys. Chem. Chem. Phys. 2012, 14, 6611.
- (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 6611
- Wagner, L.K.¹ Majzoub, E.H.² Allendorf, M.D.³ Grossman, J.C.⁴

56
- 77957586777
- M. Bajdich, F. A. Reboredo, P. R. C. Kent, Phys. Rev. B 2010, 82, 081405.
- (2010) Phys. Rev. B , vol.82 , pp. 081405
- Bajdich, M.¹ Reboredo, F.A.² Kent, P.R.C.³

57
- 80555145064
- W. Purwanto, H. Krakauer, Y. Virgus, S. Zhang, J. Chem. Phys. 2011, 135, 164105.
- (2011) J. Chem. Phys. , vol.135 , pp. 164105
- Purwanto, W.¹ Krakauer, H.² Virgus, Y.³ Zhang, S.⁴

58
- 84862552441
- X. Jiang, X. Cheng, G. Chen, H. Zhang, Int. J. Quantum Chem. 2012, 112, 2627.
- (2012) Int. J. Quantum Chem. , vol.112 , pp. 2627
- Jiang, X.¹ Cheng, X.² Chen, G.³ Zhang, H.⁴

59
- 70349624330
- Z. Wu, M. D. Allendorf, J. C. Grossman, J. Am. Chem. Soc. 2009, 131, 13918.
- (2009) J. Am. Chem. Soc. , vol.131 , pp. 13918
- Wu, Z.¹ Allendorf, M.D.² Grossman, J.C.³

60
- 77949564937
- Y. Kanai, Z. Wu, J. C. Grossman, J. Mater. Chem. 2010, 20, 1053.
- (2010) J. Mater. Chem. , vol.20 , pp. 1053
- Kanai, Y.¹ Wu, Z.² Grossman, J.C.³

61
- 84860170709
- R. Q. Hood, P. R. C. Kent, F. A. Reboredo, Phys. Rev. B 2012, 85, 134109.
- (2012) Phys. Rev. B , vol.85 , pp. 134109
- Hood, R.Q.¹ Kent, P.R.C.² Reboredo, F.A.³

62
- 84877030197
- E. Ertekin, L. K. Wagner, J. C. Grossman, Phys. Rev. B 2013, 87, 155210.
- (2013) Phys. Rev. B , vol.87 , pp. 155210
- Ertekin, E.¹ Wagner, L.K.² Grossman, J.C.³

63
- 78651327440
- W. D. Parker, J. W. Wilkins, R. G. Hennig, Phys. Stat. Sol. B 2011, 248, 267.
- (2011) Phys. Stat. Sol. B , vol.248 , pp. 267
- Parker, W.D.¹ Wilkins, J.W.² Hennig, R.G.³

64
- 79955409827
- In, D. A. Drabold, S. K. Estreicher, Eds.; Springer: Berlin, Heidelberg
- R. J. Needs, In Theory of Defects in Semiconductors, D. A. Drabold, S. K. Estreicher, Eds.; Springer: Berlin, Heidelberg, 2007; pp. 141-164.
- (2007) Theory of Defects in Semiconductors , pp. 141-164
- Needs, R.J.¹

65
- 28344438315
- D. Alfè, M. J. Gillan, Phys. Rev. B 2005, 71, 220101.
- (2005) Phys. Rev. B , vol.71 , pp. 220101
- Alfè, D.¹ Gillan, M.J.²

66
- 84889877637
- E. Ertekin, et al., Phys. Rev. Lett., 2012, 108.
- (2012) Phys. Rev. Lett. , vol.108
- Ertekin, E.¹

67
- 58149488949
- L. K. Wagner, J. C. Grossman, Phys. Rev. Lett. 2008, 101, 265501.
- (2008) Phys. Rev. Lett. , vol.101 , pp. 265501
- Wagner, L.K.¹ Grossman, J.C.²

68
- 21544455021
- D. L. Staebler, C. R. Wronski, Appl. Phys. Lett. 1977, 31, 292.
- (1977) Appl. Phys. Lett. , vol.31 , pp. 292
- Staebler, D.L.¹ Wronski, C.R.²

69
- 70249086935
- Y. Kanai, J. C. Grossman, Phys. Rev. A 2009, 80, 032504.
- (2009) Phys. Rev. A , vol.80 , pp. 032504
- Kanai, Y.¹ Grossman, J.C.²

70
- 79961241143
- J. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse, E. Wang, Phys. Rev. B 2011, 84, 033402.
- (2011) Phys. Rev. B , vol.84 , pp. 033402
- Ma, J.¹ Michaelides, A.² Alfè, D.³ Schimka, L.⁴ Kresse, G.⁵ Wang, E.⁶

71
- 84863514756
- M. J. Gillan, F. R. Manby, M. D. Towler, D. Alfè, J. Chem. Phys. 2012, 136, 244105.
- (2012) J. Chem. Phys. , vol.136 , pp. 244105
- Gillan, M.J.¹ Manby, F.R.² Towler, M.D.³ Alfè, D.⁴

72
- 84863847073
- D. Cohen-Tanugi, J. C. Grossman, Nano Lett. 2012, 12, 3602.
- (2012) Nano Lett. , vol.12 , pp. 3602
- Cohen-Tanugi, D.¹ Grossman, J.C.²

73
- 72049089860
- Y. Kanai, N. Takeuchi, J. Chem. Phys. 2009, 131, 214708.
- (2009) J. Chem. Phys. , vol.131 , pp. 214708
- Kanai, Y.¹ Takeuchi, N.²

74
- 84962449561
- C. Amovilli, C. Filippi, F. M. Floris, J. Chem. Phys. 2008, 129, 244106.
- (2008) J. Chem. Phys. , vol.129 , pp. 244106
- Amovilli, C.¹ Filippi, C.² Floris, F.M.³

75
- 84861626662
- K. A. Schwarz, R. Sundararaman, K. Letchworth-Weaver, T. A. Arias, R. G. Hennig, Phys. Rev. B 2012, 85, 201102.
- (2012) Phys. Rev. B , vol.85 , pp. 201102
- Schwarz, K.A.¹ Sundararaman, R.² Letchworth-Weaver, K.³ Arias, T.A.⁴ Hennig, R.G.⁵

76
- 79951586475
- J. Kolorenĉ, L. Mitas, Rep. Prog. Phys. 2011, 74, 026502.
- (2011) Rep. Prog. Phys. , vol.74 , pp. 026502
- Kolorenĉ, J.¹ Mitas, L.²

77
- 33846423125
- L. K. Wagner, L. Mitas, J. Chem. Phys. 2007, 126, 034105.
- (2007) J. Chem. Phys. , vol.126 , pp. 034105
- Wagner, L.K.¹ Mitas, L.²

78
- 84891005745
- S. D. Jackson, J. S. J. Hargreaves, Eds.;. Available at. Accessed on 29 July 2013
- S. D. Jackson, J. S. J. Hargreaves, Eds.; Metal Oxide Catalysis 2009. Available at: http://onlinelibrary.wiley.com/book/10.1002/9783527626113. Accessed on 29 July 2013.
- (2009) Metal Oxide Catalysis

79
- 36049020399
- S. Smadici, P. Abbamonte, A. Bhattacharya, X. Zhai, B. Jiang, A. Rusydi, J. N. Eckstein, S. D. Bader, J. -M. Zuo, Phys. Rev. Lett. 2007, 99, 196404.
- (2007) Phys. Rev. Lett. , vol.99 , pp. 196404
- Smadici, S.¹ Abbamonte, P.² Bhattacharya, A.³ Zhai, X.⁴ Jiang, B.⁵ Rusydi, A.⁶ Eckstein, J.N.⁷ Bader, S.D.⁸ Zuo, J.-M.⁹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.