-
3
-
-
70450188736
-
-
10.1126/science.1174010
-
M. R. Walsh, C. A. Koh, E. D. Sloan, A. K. Sum, and D. T. Wu, Science 326, 1095 (2009). 10.1126/science.1174010
-
(2009)
Science
, vol.326
, pp. 1095
-
-
Walsh, M.R.1
Koh, C.A.2
Sloan, E.D.3
Sum, A.K.4
Wu, D.T.5
-
4
-
-
80055050736
-
-
10.1021/jp206483q
-
M. R. Walsh, G. T. Beckham, C. A. Koh, E. D. Sloan, D. T. Wu, and A. K. Sum, J. Phys. Chem. C 115, 21241 (2011). 10.1021/jp206483q
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 21241
-
-
Walsh, M.R.1
Beckham, G.T.2
Koh, C.A.3
Sloan, E.D.4
Wu, D.T.5
Sum, A.K.6
-
8
-
-
84860123425
-
-
10.1063/1.4704546
-
K. Burke, J. Chem. Phys. 136, 150901 (2012). 10.1063/1.4704546
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 150901
-
-
Burke, K.1
-
9
-
-
33750559983
-
-
10.1002/jcc.20495
-
S. Grimme, J. Comput. Chem. 27, 1787 (2006). 10.1002/jcc.20495
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787
-
-
Grimme, S.1
-
10
-
-
77951680464
-
-
10.1063/1.3382344
-
S. Grimme, J. Antony, S. Ehrlich, and H. Krieg, J. Chem. Phys. 132, 154104 (2010). 10.1063/1.3382344
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 154104
-
-
Grimme, S.1
Antony, J.2
Ehrlich, S.3
Krieg, H.4
-
12
-
-
3242718844
-
-
10.1103/PhysRevLett.92.246401
-
M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004). 10.1103/PhysRevLett.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
-
16
-
-
80054950214
-
-
10.1103/PhysRevLett.107.185701
-
B. Santra, J. Klimeš, D. Alfè, A. Tkatchenko, B. Slater, A. Michaelides, R. Car, and M. Scheffler, Phys. Rev. Lett. 107, 185701 (2011). 10.1103/PhysRevLett.107.185701
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 185701
-
-
Santra, B.1
Klimeš, J.2
Alfè, D.3
Tkatchenko, A.4
Slater, B.5
Michaelides, A.6
Car, R.7
Scheffler, M.8
-
17
-
-
84903362546
-
-
10.1063/1.4824481
-
B. Santra, J. Klimeš, A. Tkatchenko, D. Alfè, B. Slater, A. Michaelides, R. Car, and M. Scheffler, J. Chem. Phys. 139, 154702 (2013). 10.1063/1.4824481
-
(2013)
J. Chem. Phys.
, vol.139
, pp. 154702
-
-
Santra, B.1
Klimeš, J.2
Tkatchenko, A.3
Alfè, D.4
Slater, B.5
Michaelides, A.6
Car, R.7
Scheffler, M.8
-
18
-
-
84870680967
-
-
10.1021/ja309117d
-
B. C. Knott, V. Molinero, M. F. Doherty, and B. Peters, J. Am. Chem. Soc. 134, 19544 (2012). 10.1021/ja309117d
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 19544
-
-
Knott, B.C.1
Molinero, V.2
Doherty, M.F.3
Peters, B.4
-
19
-
-
77957559975
-
-
10.1103/PhysRevLett.105.145901
-
G. Román-Pérez, M. Moaied, J. M. Soler, and F. Yndurain, Phys. Rev. Lett. 105, 145901 (2010). 10.1103/PhysRevLett.105.145901
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 145901
-
-
Román-Pérez, G.1
Moaied, M.2
Soler, J.M.3
Yndurain, F.4
-
20
-
-
80455150456
-
-
10.1103/PhysRevB.84.153103
-
Q. Li, B. Kolb, G. Román-Pérez, J. M. Soler, F. Yndurain, L. Kong, D. C. Langreth, and T. Thonhauser, Phys. Rev. B 84, 153103 (2011). 10.1103/PhysRevB.84.153103
-
(2011)
Phys. Rev. B
, vol.84
, pp. 153103
-
-
Li, Q.1
Kolb, B.2
Román-Pérez, G.3
Soler, J.M.4
Yndurain, F.5
Kong, L.6
Langreth, D.C.7
Thonhauser, T.8
-
21
-
-
33144465382
-
-
10.1103/PhysRevB.73.024107
-
N. D. Drummond and R. J. Needs, Phys. Rev. B 73, 024107 (2006). 10.1103/PhysRevB.73.024107
-
(2006)
Phys. Rev. B
, vol.73
, pp. 024107
-
-
Drummond, N.D.1
Needs, R.J.2
-
23
-
-
0035529353
-
-
10.1103/RevModPhys.73.33
-
W. M. C. Foulkes, L. Mitas, R. J. Needs, and G. Rajagopal, Rev. Mod. Phys. 73, 33 (2001). 10.1103/RevModPhys.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
-
24
-
-
72249083940
-
-
10.1088/0953-8984/22/2/023201
-
R. J. Needs, M. D. Towler, N. D. Drummond, and P. L. Ríos, J. Phys.: Condens. Matter 22, 023201 (2010). 10.1088/0953-8984/22/2/023201
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 023201
-
-
Needs, R.J.1
Towler, M.D.2
Drummond, N.D.3
Ríos, P.L.4
-
25
-
-
11244316350
-
-
10.1103/PhysRevB.70.161101
-
D. Alfè and M. J. Gillan, Phys. Rev. B 70, 161101 (2004). 10.1103/PhysRevB.70.161101
-
(2004)
Phys. Rev. B
, vol.70
, pp. 161101
-
-
Alfè, D.1
Gillan, M.J.2
-
26
-
-
56849120545
-
-
10.1063/1.3012573
-
B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler, J. Chem. Phys. 129, 194111 (2008). 10.1063/1.3012573
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 194111
-
-
Santra, B.1
Michaelides, A.2
Fuchs, M.3
Tkatchenko, A.4
Filippi, C.5
Scheffler, M.6
-
27
-
-
84863514756
-
-
10.1063/1.4730035
-
M. J. Gillan, F. R. Manby, M. D. Towler, and D. Alfè, J. Chem. Phys. 136, 244105 (2012). 10.1063/1.4730035
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 244105
-
-
Gillan, M.J.1
Manby, F.R.2
Towler, M.D.3
Alfè, D.4
-
30
-
-
84885397303
-
-
10.1021/ct4006739
-
M. Dubecký, P. Jurečka, R. Derian, P. Hobza, M. Otyepka, and L. Mitas, J. Chem. Theory Comput. 9, 4287 (2013). 10.1021/ct4006739
-
(2013)
J. Chem. Theory Comput.
, vol.9
, pp. 4287
-
-
Dubecký, M.1
Jurečka, P.2
Derian, R.3
Hobza, P.4
Otyepka, M.5
Mitas, L.6
-
32
-
-
78651331428
-
-
10.1103/PhysRevLett.106.026101
-
J. Carrasco, B. Santra, J. Klimeš, and A. Michaelides, Phys. Rev. Lett. 106, 026101 (2011). 10.1103/PhysRevLett.106.026101
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 026101
-
-
Carrasco, J.1
Santra, B.2
Klimeš, J.3
Michaelides, A.4
-
33
-
-
82655169591
-
-
10.1103/PhysRevB.84.201401
-
F. Mittendorfer, A. Garhofer, J. Redinger, J. Klimeš, J. Harl, and G. Kresse, Phys. Rev. B 84, 201401 (2011). 10.1103/PhysRevB.84.201401
-
(2011)
Phys. Rev. B
, vol.84
, pp. 201401
-
-
Mittendorfer, F.1
Garhofer, A.2
Redinger, J.3
Klimeš, J.4
Harl, J.5
Kresse, G.6
-
36
-
-
23344446773
-
-
10.1063/1.1931662
-
J. L. F. Abascal, E. Sanz, R. G. Fernández, and C. Vega, J. Chem. Phys. 122, 234511 (2005). 10.1063/1.1931662
-
(2005)
J. Chem. Phys.
, vol.122
, pp. 234511
-
-
Abascal, J.L.F.1
Sanz, E.2
Fernández, R.G.3
Vega, C.4
-
37
-
-
84900011150
-
-
See supplementary material at http://dx.doi.org/10.1063/1.4871873
-
-
-
-
38
-
-
12844286241
-
-
10.1103/PhysRevB.47.558
-
G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1993). 10.1103/PhysRevB.47.558
-
(1993)
Phys. Rev. B
, vol.47
, pp. 558
-
-
Kresse, G.1
Hafner, J.2
-
42
-
-
0011236321
-
-
10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
45
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, and R. M. Wentzcovitch, J. Phys.: Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
Baroni, S.2
Bonini, N.3
Calandra, M.4
Car, R.5
Cavazzoni, C.6
Ceresoli, D.7
Chiarotti, G.L.8
Cococcioni, M.9
Dabo, I.10
Corso, A.D.11
De Gironcoli, S.12
Fabris, S.13
Fratesi, G.14
Gebauer, R.15
Gerstmann, U.16
Gougoussis, C.17
Kokalj, A.18
Lazzeri, M.19
Martin-Samos, L.20
Marzari, N.21
Mauri, F.22
Mazzarello, R.23
Paolini, S.24
Pasquarello, A.25
Paulatto, L.26
Sbraccia, C.27
Scandolo, S.28
Sclauzero, G.29
Seitsonen, A.P.30
Smogunov, A.31
Umari, P.32
Wentzcovitch, R.M.33
more..
-
48
-
-
65349094492
-
-
10.1063/1.3111035
-
J. Ma, D. Alfè, A. Michaelides, and E. Wang, J. Chem. Phys. 130, 154303 (2009). 10.1063/1.3111035
-
(2009)
J. Chem. Phys.
, vol.130
, pp. 154303
-
-
Ma, J.1
Alfè, D.2
Michaelides, A.3
Wang, E.4
-
50
-
-
33747703741
-
-
10.1103/PhysRevLett.97.076404
-
S. Chiesa, D. M. Ceperley, R. M. Martin, and M. Holzmann, Phys. Rev. Lett. 97, 076404 (2006). 10.1103/PhysRevLett.97.076404
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 076404
-
-
Chiesa, S.1
Ceperley, D.M.2
Martin, R.M.3
Holzmann, M.4
-
51
-
-
52249087141
-
-
10.1103/PhysRevB.78.125106
-
N. D. Drummond, R. J. Needs, A. Sorouri, and W. M. C. Foulkes, Phys. Rev. B 78, 125106 (2008). 10.1103/PhysRevB.78.125106
-
(2008)
Phys. Rev. B
, vol.78
, pp. 125106
-
-
Drummond, N.D.1
Needs, R.J.2
Sorouri, A.3
Foulkes, W.M.C.4
-
52
-
-
0000196498
-
-
10.1103/PhysRevB.55.R4851
-
A. J. Williamson, G. Rajagopal, R. J. Needs, L. M. Fraser, W. Foulkes, Y. Wang, and M. Y. Chou, Phys. Rev. B 55, R4851 (1997). 10.1103/PhysRevB.55.R4851
-
(1997)
Phys. Rev. B
, vol.55
-
-
Williamson, A.J.1
Rajagopal, G.2
Needs, R.J.3
Fraser, L.M.4
Foulkes, W.5
Wang, Y.6
Chou, M.Y.7
-
53
-
-
0001626212
-
-
10.1103/PhysRevB.53.1814
-
L. M. Fraser, W. M. C. Foulkes, G. Rajagopal, R. J. Needs, S. D. Kenny, and A. J. Williamson, Phys. Rev. B 53, 1814 (1996). 10.1103/PhysRevB.53.1814
-
(1996)
Phys. Rev. B
, vol.53
, pp. 1814
-
-
Fraser, L.M.1
Foulkes, W.M.C.2
Rajagopal, G.3
Needs, R.J.4
Kenny, S.D.5
Williamson, A.J.6
-
54
-
-
46249092554
-
-
10.1021/ct700301q
-
B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, J. Chem. Theory Comput. 4, 435 (2008). 10.1021/ct700301q
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 435
-
-
Hess, B.1
Kutzner, C.2
Van Der Spoel, D.3
Lindahl, E.4
-
56
-
-
33645961739
-
-
10.1063/1.470117
-
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, and L. G. Pedersen, J. Chem. Phys. 103, 8577 (1995). 10.1063/1.470117
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
57
-
-
0000732463
-
-
10.1137/0916069
-
R. Byrd, P. Lu, J. Nocedal, and C. Zhu, SIAM J. Sci. Comput. 16, 1190 (1995). 10.1137/0916069
-
(1995)
SIAM J. Sci. Comput.
, vol.16
, pp. 1190
-
-
Byrd, R.1
Lu, P.2
Nocedal, J.3
Zhu, C.4
-
58
-
-
0031345518
-
-
10.1145/279232.279236
-
C. Zhu, R. H. Byrd, P. Lu, and J. Nocedal, ACM Trans. Math. Softw. 23, 550 (1997). 10.1145/279232.279236
-
(1997)
ACM Trans. Math. Softw.
, vol.23
, pp. 550
-
-
Zhu, C.1
Byrd, R.H.2
Lu, P.3
Nocedal, J.4
-
60
-
-
0034610384
-
-
10.1073/pnas.250466497
-
I.-M. Chou, A. Sharma, R. C. Burruss, J. Shu, H.-K. Mao, R. J. Hemley, A. F. Goncharov, L. A. Stern, and S. H. Kirby, Proc. Natl. Acad. Sci. U.S.A. 97, 13484 (2000). 10.1073/pnas.250466497
-
(2000)
Proc. Natl. Acad. Sci. U.S.A.
, vol.97
, pp. 13484
-
-
Chou, I.-M.1
Sharma, A.2
Burruss, R.C.3
Shu, J.4
Mao, H.-K.5
Hemley, R.J.6
Goncharov, A.F.7
Stern, L.A.8
Kirby, S.H.9
-
61
-
-
2942731522
-
-
10.1016/j.jpcs.2003.12.018
-
H. Hirai, T. Tanaka, T. Kawamura, Y. Yamamoto, and T. Yagi, J. Phys. Chem. Solids 65, 1555 (2004). 10.1016/j.jpcs.2003.12.018
-
(2004)
J. Phys. Chem. Solids
, vol.65
, pp. 1555
-
-
Hirai, H.1
Tanaka, T.2
Kawamura, T.3
Yamamoto, Y.4
Yagi, T.5
-
63
-
-
0000736726
-
-
10.1103/PhysRevB.28.5480
-
C. L. Fu and K. M. Ho, Phys. Rev. B 28, 5480 (1983). 10.1103/PhysRevB.28. 5480
-
(1983)
Phys. Rev. B
, vol.28
, pp. 5480
-
-
Fu, C.L.1
Ho, K.M.2
-
64
-
-
0001554867
-
-
10.1038/311142a0
-
D. W. Davidson, Y. P. Handa, C. I. Ratcliffe, J. S. Tse, and B. M. Powell, Nature (London) 311, 142 (1984). 10.1038/311142a0
-
(1984)
Nature (London)
, vol.311
, pp. 142
-
-
Davidson, D.W.1
Handa, Y.P.2
Ratcliffe, C.I.3
Tse, J.S.4
Powell, B.M.5
-
65
-
-
0034271373
-
-
10.1063/1.1288789
-
C. Gutt, B. Asmussen, W. Press, M. R. Johnson, Y. P. Handa, and J. S. Tse, J. Chem. Phys. 113, 4713 (2000). 10.1063/1.1288789
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 4713
-
-
Gutt, C.1
Asmussen, B.2
Press, W.3
Johnson, M.R.4
Handa, Y.P.5
Tse, J.S.6
-
66
-
-
79961241143
-
-
10.1103/PhysRevB.84.033402
-
J. Ma, A. Michaelides, D. Alfè, L. Schimka, G. Kresse, and E. Wang, Phys. Rev. B 84, 033402 (2011). 10.1103/PhysRevB.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
-
67
-
-
84867273168
-
-
10.1088/0953-8984/24/42/424216
-
G. Graziano, J. Klimeš, F. Fernandez-Alonso, and A. Michaelides, J. Phys.: Condens. Matter 24, 424216 (2012). 10.1088/0953-8984/24/42/424216
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 424216
-
-
Graziano, G.1
Klimeš, J.2
Fernandez-Alonso, F.3
Michaelides, A.4
-
68
-
-
0242370506
-
-
10.1016/0021-9614(86)90149-7
-
Y. P. Handa, J. Chem. Thermodyn. 18, 915 (1986). 10.1016/0021-9614(86) 90149-7
-
(1986)
J. Chem. Thermodyn.
, vol.18
, pp. 915
-
-
Handa, Y.P.1
-
70
-
-
0036836445
-
-
10.1016/S0167-7322(02)00094-6
-
B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
-
(2002)
J. Mol. Liq.
, vol.101
, pp. 219
-
-
Guillot, B.1
-
71
-
-
35648930977
-
-
10.1016/j.molliq.2007.08.025
-
J. L. F. Abascal, R. G. Fernández, L. G. MacDowell, E. Sanz, and C. Vega, J. Mol. Liq. 136, 214 (2007). 10.1016/j.molliq.2007.08.025
-
(2007)
J. Mol. Liq.
, vol.136
, pp. 214
-
-
Abascal, J.L.F.1
Fernández, R.G.2
MacDowell, L.G.3
Sanz, E.4
Vega, C.5
-
72
-
-
77955737997
-
-
10.1063/1.3466751
-
M. M. Conde and C. Vega, J. Chem. Phys. 133, 064507 (2010). 10.1063/1.3466751
-
(2010)
J. Chem. Phys.
, vol.133
, pp. 064507
-
-
Conde, M.M.1
Vega, C.2
-
76
-
-
84879081294
-
-
10.1063/1.4810882
-
D. Alfè, A. P. Bartók, G. Csányi, and M. J. Gillan, J. Chem. Phys. 138, 221102 (2013). 10.1063/1.4810882
-
(2013)
J. Chem. Phys.
, vol.138
, pp. 221102
-
-
Alfè, D.1
Bartók, A.P.2
Csányi, G.3
Gillan, M.J.4
-
77
-
-
77950441864
-
-
10.1103/PhysRevLett.104.136403
-
A. P. Bartók, M. C. Payne, R. Kondor, and G. Csányi, Phys. Rev. Lett. 104, 136403 (2010). 10.1103/PhysRevLett.104.136403
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136403
-
-
Bartók, A.P.1
Payne, M.C.2
Kondor, R.3
Csányi, G.4
-
78
-
-
4944224394
-
-
10.1016/j.jct.2004.07.005
-
G. K. Anderson, J. Chem. Thermodyn. 36, 1119 (2004). 10.1016/j.jct.2004. 07.005
-
(2004)
J. Chem. Thermodyn.
, vol.36
, pp. 1119
-
-
Anderson, G.K.1
|