-
1
-
-
52549094228
-
-
1476-1122 10.1038/nmat2261
-
C. J. Pickard and R. J. Needs, Nat. Mater. 1476-1122 10.1038/nmat2261 7, 775 (2008).
-
(2008)
Nat. Mater.
, vol.7
, pp. 775
-
-
Pickard, C.J.1
Needs, R.J.2
-
3
-
-
26144450583
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.23.5048
-
J. P. Perdew and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.23.5048 23, 5048 (1981).
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
4
-
-
84865185477
-
-
0021-9606 10.1063/1.4737887
-
G. I. G. Griffiths, A. J. Misquitta, A. D. Fortes, C. J. Pickard, and R. J. Needs, J. Chem. Phys. 0021-9606 10.1063/1.4737887 137, 064506 (2012).
-
(2012)
J. Chem. Phys.
, vol.137
, pp. 064506
-
-
Griffiths, G.I.G.1
Misquitta, A.J.2
Fortes, A.D.3
Pickard, C.J.4
Needs, R.J.5
-
5
-
-
0035886123
-
-
JCPSA6 0021-9606 10.1063/1.1398104
-
A. D. Fortes, J. P. Brodholt, I. G. Wood, L. Vocadlo, and H. D. B. Jenkins, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1398104 115, 7006 (2001).
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 7006
-
-
Fortes, A.D.1
Brodholt, J.P.2
Wood, I.G.3
Vocadlo, L.4
Jenkins, H.D.B.5
-
6
-
-
70449397276
-
-
JCPSA6 0021-9606 10.1063/1.3245858
-
A. D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C. J. Pickard, and R. J. Needs, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3245858 131, 154503 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 154503
-
-
Fortes, A.D.1
Suard, E.2
Lemee-Cailleau, M.-H.3
Pickard, C.J.4
Needs, R.J.5
-
7
-
-
70349384955
-
-
JACSAT 0002-7863 10.1021/ja9052569
-
A. D. Fortes, E. Suard, M.-H. Lemee-Cailleau, C. J. Pickard, and R. J. Needs, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja9052569 131, 13508 (2009).
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 13508
-
-
Fortes, A.D.1
Suard, E.2
Lemee-Cailleau, M.-H.3
Pickard, C.J.4
Needs, R.J.5
-
8
-
-
0001475454
-
-
JCPSA6 0021-9606 10.1063/1.478522
-
C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158
-
-
Adamo, C.1
Barone, V.2
-
9
-
-
36849122806
-
-
JCPSA6 0021-9606 10.1063/1.1732137
-
J. W. Reed and P. M. Harris, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1732137 35, 1730 (1961).
-
(1961)
J. Chem. Phys.
, vol.35
, pp. 1730
-
-
Reed, J.W.1
Harris, P.M.2
-
12
-
-
4243713315
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.76.74
-
J. S. Loveday, R. J. Nelmes, W. G. Marshall, J. M. Besson, S. Klotz, and G. Hamel, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76.74 76, 74 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 74
-
-
Loveday, J.S.1
Nelmes, R.J.2
Marshall, W.G.3
Besson, J.M.4
Klotz, S.5
Hamel, G.6
-
13
-
-
33646523818
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.73.174111
-
F. Datchi, S. Ninet, M. Gauthier, A. M. Saitta, B. Canny, and F. Decremps, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.174111 73, 174111 (2006).
-
(2006)
Phys. Rev. B
, vol.73
, pp. 174111
-
-
Datchi, F.1
Ninet, S.2
Gauthier, M.3
Saitta, A.M.4
Canny, B.5
Decremps, F.6
-
14
-
-
63149117402
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.100101
-
S. Ninet, F. Datchi, S. Klotz, G. Hamel, J. S. Loveday, and R. J. Nelmes, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.100101 79, 100101 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 100101
-
-
Ninet, S.1
Datchi, F.2
Klotz, S.3
Hamel, G.4
Loveday, J.S.5
Nelmes, R.J.6
-
15
-
-
0001637978
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.37.2102
-
M. Gauthier, Ph. Pruzan, J. C. Chervin, and J. M. Besson, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.2102 37, 2102 (1988).
-
(1988)
Phys. Rev. B
, vol.37
, pp. 2102
-
-
Gauthier, M.1
Pruzan, Ph.2
Chervin, J.C.3
Besson, J.M.4
-
16
-
-
0042771479
-
-
SSCOA4 0038-1098 10.1016/0038-1098(88)90263-3
-
M. Gauthier, Ph. Pruzan, J. C. Chervin, and A. Polian, Solid State Commun. SSCOA4 0038-1098 10.1016/0038-1098(88)90263-3 68, 149 (1988).
-
(1988)
Solid State Commun.
, vol.68
, pp. 149
-
-
Gauthier, M.1
Pruzan, Ph.2
Chervin, J.C.3
Polian, A.4
-
17
-
-
85006874349
-
-
0917-639X 10.4131/jshpreview.7.796
-
M. Sakashita, H. Yamawaki, H. Fujihisa, and K. Aoki, Rev. High Pressure Sci. Technol. 0917-639X 10.4131/jshpreview.7.796 7, 796 (1998).
-
(1998)
Rev. High Pressure Sci. Technol.
, vol.7
, pp. 796
-
-
Sakashita, M.1
Yamawaki, H.2
Fujihisa, H.3
Aoki, K.4
-
19
-
-
33748196051
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.74.104101
-
S. Ninet, F. Datchi, A. M. Saitta, M. Lazzeri, and B. Canny, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.74.104101 74, 104101 (2006).
-
(2006)
Phys. Rev. B
, vol.74
, pp. 104101
-
-
Ninet, S.1
Datchi, F.2
Saitta, A.M.3
Lazzeri, M.4
Canny, B.5
-
20
-
-
33746597118
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.97.045504
-
C. J. Pickard and R. J. Needs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.045504 97, 045504 (2006).
-
(2006)
Phys. Rev. Lett.
, vol.97
, pp. 045504
-
-
Pickard, C.J.1
Needs, R.J.2
-
21
-
-
79551662789
-
-
JCOMEL 0953-8984 10.1088/0953-8984/23/5/053201
-
C. J. Pickard and R. J. Needs, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/23/5/053201 23, 053201 (2011).
-
(2011)
J. Phys.: Condens. Matter
, vol.23
, pp. 053201
-
-
Pickard, C.J.1
Needs, R.J.2
-
22
-
-
34547264361
-
-
1745-2473 10.1038/nphys625
-
C. J. Pickard and R. J. Needs, Nat. Phys. 1745-2473 10.1038/nphys625 3, 473 (2007).
-
(2007)
Nat. Phys.
, vol.3
, pp. 473
-
-
Pickard, C.J.1
Needs, R.J.2
-
23
-
-
79960634608
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.145502
-
J. Sun, D. D. Klug, C. J. Pickard, and R. J. Needs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.145502 106, 145502 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 145502
-
-
Sun, J.1
Klug, D.D.2
Pickard, C.J.3
Needs, R.J.4
-
24
-
-
64149118566
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.125702
-
C. J. Pickard and R. J. Needs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.125702 102, 125702 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 125702
-
-
Pickard, C.J.1
Needs, R.J.2
-
25
-
-
84863028329
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.108.045503
-
J. Sun, M. Martinez-Canales, D. D. Klug, C. J. Pickard, and R. J. Needs, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.108.045503 108, 045503 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 045503
-
-
Sun, J.1
Martinez-Canales, M.2
Klug, D.D.3
Pickard, C.J.4
Needs, R.J.5
-
26
-
-
0032900918
-
-
SCIEAS 0036-8075 10.1126/science.283.5398.44
-
C. Cavazzoni, G. L. Chiarotti, S. Scandolo, E. Tosatti, M. Bernasconi, and M. Parrinello, Science SCIEAS 0036-8075 10.1126/science.283.5398.44 283, 44 (1999).
-
(1999)
Science
, vol.283
, pp. 44
-
-
Cavazzoni, C.1
Chiarotti, G.L.2
Scandolo, S.3
Tosatti, E.4
Bernasconi, M.5
Parrinello, M.6
-
27
-
-
18144370062
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.94.125508
-
A. F. Goncharov, N. Goldman, L. E. Fried, J. C. Crowhurst, I.-F. W. Kuo, C. J. Mundy, and J. M. Zaug, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.94.125508 94, 125508 (2005).
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 125508
-
-
Goncharov, A.F.1
Goldman, N.2
Fried, L.E.3
Crowhurst, J.C.4
Kuo, I.-F.W.5
Mundy, C.J.6
Zaug, J.M.7
-
28
-
-
61849108247
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.054107
-
M. French, T. R. Mattsson, N. Nettelmann, and R. Redmer, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.054107 79, 054107 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 054107
-
-
French, M.1
Mattsson, T.R.2
Nettelmann, N.3
Redmer, R.4
-
29
-
-
20144380685
-
-
ZEKRDZ 0044-2968 10.1524/zkri.220.5.567.65075
-
S. J. Clark, M. D. Segall, C. J. Pickard, P. J. Hasnip, M. I. J. Probert, K. Refson, and M. C. Payne, Z. Kristallogr. ZEKRDZ 0044-2968 10.1524/zkri.220.5.567.65075 220, 567 (2005).
-
(2005)
Z. Kristallogr.
, vol.220
, pp. 567
-
-
Clark, S.J.1
Segall, M.D.2
Pickard, C.J.3
Hasnip, P.J.4
Probert, M.I.J.5
Refson, K.6
Payne, M.C.7
-
30
-
-
84867053822
-
-
Opium: Pseudopotential Generation Project;
-
Opium: Pseudopotential Generation Project; http://opium.sourceforge.net/ (2011).
-
(2011)
-
-
-
31
-
-
20544463457
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.41.7892
-
D. Vanderbilt, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.41.7892 41, 7892 (1990).
-
(1990)
Phys. Rev. B
, vol.41
, pp. 7892
-
-
Vanderbilt, D.1
-
32
-
-
1842816907
-
-
1098-0121 10.1103/PhysRevB.13.5188
-
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 1098-0121 10.1103/PhysRevB.13.5188 13, 5188 (1976).
-
(1976)
Phys. Rev. B
, vol.13
, pp. 5188
-
-
Monkhorst, H.J.1
Pack, J.D.2
-
33
-
-
33750559983
-
-
JCCHDD 0192-8651 10.1002/jcc.20495
-
S. Grimme, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20495 27, 1787 (2006).
-
(2006)
J. Comput. Chem.
, vol.27
, pp. 1787
-
-
Grimme, S.1
|