-
2
-
-
33646343022
-
Oxidation energies of transition metal oxides within the GGA+U framework
-
DOI 10.1103/PhysRevB.73.195107
-
L. Wang, T. Maxisch, and G. Ceder, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.73.195107 73, 195107 (2006). (Pubitemid 43673534)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.73
, Issue.19
, pp. 195107
-
-
Wang, L.1
Maxisch, T.2
Ceder, G.3
-
3
-
-
9744261716
-
-
JPCBFK 1520-6106 10.1021/jp047349j
-
J. K. Nørskov, J. Rossmeisl, A. Logadottir, L. Lindqvist, J. R. Kitchin, T. Bligaard, and H. Jónsson, J. Phys. Chem. B JPCBFK 1520-6106 10.1021/jp047349j 108, 17886 (2004).
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 17886
-
-
Nørskov, J.K.1
Rossmeisl, J.2
Logadottir, A.3
Lindqvist, L.4
Kitchin, J.R.5
Bligaard, T.6
Jónsson, H.7
-
4
-
-
60349090198
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.79.045120
-
J. I. Martínez, H. A. Hansen, J. Rossmeisl, and J. K. Nørskov, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.79.045120 79, 045120 (2009).
-
(2009)
Phys. Rev. B
, vol.79
, pp. 045120
-
-
Martínez, J.I.1
Hansen, H.A.2
Rossmeisl, J.3
Nørskov, J.K.4
-
5
-
-
84856142202
-
-
MOPHAM 0026-8976 10.1080/00268976.2011.614282
-
A. Heßelmann and A. Görling, Mol. Phys. MOPHAM 0026-8976 10.1080/00268976.2011.614282 109, 2473 (2011).
-
(2011)
Mol. Phys.
, vol.109
, pp. 2473
-
-
Heßelmann, A.1
Görling, A.2
-
6
-
-
84855574249
-
-
TCACFW 1432-881X 10.1007/s00214-011-1084-8
-
H. Eshuis, J. E. Bates, and F. Furche, Theor. Chem. Acc. TCACFW 1432-881X 10.1007/s00214-011-1084-8 131, 1084 (2012).
-
(2012)
Theor. Chem. Acc.
, vol.131
, pp. 1084
-
-
Eshuis, H.1
Bates, J.E.2
Furche, F.3
-
7
-
-
84860119129
-
-
NJOPFM 1367-2630 10.1088/1367-2630/14/4/043002
-
J. Paier, X. Ren, P. Rinke, G. E. Scuseria, A. Grüneis, G. Kresse, and M. Scheffler, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/14/4/043002 14, 043002 (2012).
-
(2012)
New J. Phys.
, vol.14
, pp. 043002
-
-
Paier, J.1
Ren, X.2
Rinke, P.3
Scuseria, G.E.4
Grüneis, A.5
Kresse, G.6
Scheffler, M.7
-
8
-
-
0037096494
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.65.235109
-
M. Fuchs and X. Gonze, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.65. 235109 65, 235109 (2002).
-
(2002)
Phys. Rev. B
, vol.65
, pp. 235109
-
-
Fuchs, M.1
Gonze, X.2
-
11
-
-
68649092014
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.103.056401
-
J. Harl and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.056401 103, 056401 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 056401
-
-
Harl, J.1
Kresse, G.2
-
12
-
-
77955010483
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.81.115126
-
J. Harl, L. Schimka, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.115126 81, 115126 (2010).
-
(2010)
Phys. Rev. B
, vol.81
, pp. 115126
-
-
Harl, J.1
Schimka, L.2
Kresse, G.3
-
13
-
-
0035891014
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.64.195120
-
F. Furche, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.64.195120 64, 195120 (2001).
-
(2001)
Phys. Rev. B
, vol.64
, pp. 195120
-
-
Furche, F.1
-
14
-
-
0037116039
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.66.245103
-
T. Miyake, F. Aryasetiawan, T. Kotani, M. van Schilfgaarde, M. Usuda, and K. Terakura, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.66.245103 66, 245103 (2002).
-
(2002)
Phys. Rev. B
, vol.66
, pp. 245103
-
-
Miyake, T.1
Aryasetiawan, F.2
Kotani, T.3
Van Schilfgaarde, M.4
Usuda, M.5
Terakura, K.6
-
15
-
-
77956062988
-
-
1476-1122 10.1038/nmat2806
-
L. Schimka, J. Harl, A. Stroppa, A. Grüneis, M. Marsman, F. Mittendorfer, and G. Kresse, Nat. Mater. 1476-1122 10.1038/nmat2806 9, 741 (2010).
-
(2010)
Nat. Mater.
, vol.9
, pp. 741
-
-
Schimka, L.1
Harl, J.2
Stroppa, A.3
Grüneis, A.4
Marsman, M.5
Mittendorfer, F.6
Kresse, G.7
-
16
-
-
58149512234
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.101.266106
-
M. Rohlfing and T. Bredow, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.101.266106 101, 266106 (2008).
-
(2008)
Phys. Rev. Lett.
, vol.101
, pp. 266106
-
-
Rohlfing, M.1
Bredow, T.2
-
17
-
-
68949116680
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.045402
-
X. Ren, P. Rinke, and M. Scheffler, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.045402 80, 045402 (2009).
-
(2009)
Phys. Rev. B
, vol.80
, pp. 045402
-
-
Ren, X.1
Rinke, P.2
Scheffler, M.3
-
18
-
-
84875784267
-
-
JMTSAS 0022-2461 10.1007/s10853-012-6570-4
-
X. Ren, P. Rinke, C. Joas, and M. Scheffler, J. Mater. Sci. JMTSAS 0022-2461 10.1007/s10853-012-6570-4 47, 7447 (2012).
-
(2012)
J. Mater. Sci.
, vol.47
, pp. 7447
-
-
Ren, X.1
Rinke, P.2
Joas, C.3
Scheffler, M.4
-
19
-
-
66049138050
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.102.206411
-
D. Lu, Y. Li, D. Rocca, and G. Galli, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.206411 102, 206411 (2009).
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 206411
-
-
Lu, D.1
Li, Y.2
Rocca, D.3
Galli, G.4
-
21
-
-
78149314542
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.196401
-
S. Lebègue, J. Harl, T. Gould, J. G. Ángyán, G. Kresse, and J. F. Dobson, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett. 105.196401 105, 196401 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 196401
-
-
Lebègue, S.1
Harl, J.2
Gould, T.3
Ángyán, J.G.4
Kresse, G.5
Dobson, J.F.6
-
22
-
-
80053479878
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.156401
-
T. Olsen, J. Yan, J. J. Mortensen, and K. S. Thygesen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.156401 107, 156401 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 156401
-
-
Olsen, T.1
Yan, J.2
Mortensen, J.J.3
Thygesen, K.S.4
-
24
-
-
79961222789
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.245122
-
J. Yan, J. J. Mortensen, K. W. Jacobsen, and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.245122 83, 245122 (2011).
-
(2011)
Phys. Rev. B
, vol.83
, pp. 245122
-
-
Yan, J.1
Mortensen, J.J.2
Jacobsen, K.W.3
Thygesen, K.S.4
-
25
-
-
84874516740
-
-
T. Olsen and K. S. Thygesen (2012), arXiv: 1211.6873
-
T. Olsen and K. S. Thygesen (2012), arXiv: 1211.6873.
-
-
-
-
26
-
-
79960624488
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.153003
-
X. Ren, A. Tkatchenko, P. Rinke, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.153003 106, 153003 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 153003
-
-
Ren, X.1
Tkatchenko, A.2
Rinke, P.3
Scheffler, M.4
-
27
-
-
0001602976
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.47.1732
-
K. M. Glassford and J. R. Chelikowsky, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.47.1732 47, 1732 (1993).
-
(1993)
Phys. Rev. B
, vol.47
, pp. 1732
-
-
Glassford, K.M.1
Chelikowsky, J.R.2
-
28
-
-
79955634080
-
-
CMMSEM 0927-0256 10.1016/j.commatsci.2011.02.023
-
A. Jain, G. Hautier, C. Moore, S. P. Ong, C. Fischer, T. Mueller, K. Persson, and G. Ceder, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/j.commatsci. 2011.02.023 50, 2295 (2011).
-
(2011)
Comput. Mater. Sci.
, vol.50
, pp. 2295
-
-
Jain, A.1
Hautier, G.2
Moore, C.3
Ong, S.P.4
Fischer, C.5
Mueller, T.6
Persson, K.7
Ceder, G.8
-
29
-
-
84874517479
-
-
The Materials Project
-
S. P. Ong, A. Jain, G. Hautier, M. Kocher, S. Cholia, D. Gunter, D. Bailey, D. Skinner, K. A. Persson, and G. Ceder, The Materials Project (2011); http://materialsproject.org/citing.
-
(2011)
-
-
Ong, S.P.1
Jain, A.2
Hautier, G.3
Kocher, M.4
Cholia, S.5
Gunter, D.6
Bailey, D.7
Skinner, D.8
Persson, K.A.9
Ceder, G.10
-
30
-
-
84863272459
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.115104
-
V. Stevanović, S. Lany, X. Zhang, and A. Zunger, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.115104 85, 115104 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 115104
-
-
Stevanović, V.1
Lany, S.2
Zhang, X.3
Zunger, A.4
-
32
-
-
38849107422
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.045136
-
J. Harl and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77. 045136 77, 045136 (2008).
-
(2008)
Phys. Rev. B
, vol.77
, pp. 045136
-
-
Harl, J.1
Kresse, G.2
-
33
-
-
15444377222
-
Real-space grid implementation of the projector augmented wave method
-
DOI 10.1103/PhysRevB.71.035109, 035109
-
J. J. Mortensen, L. B. Hansen, and K. W. Jacobsen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.71.035109 71, 035109 (2005). (Pubitemid 40396389)
-
(2005)
Physical Review B - Condensed Matter and Materials Physics
, vol.71
, Issue.3
, pp. 1-11
-
-
Mortensen, J.J.1
Hansen, L.B.2
Jacobsen, K.W.3
-
34
-
-
77953748283
-
-
JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202
-
J. Enkovaara, C. Rostgaard, J. J. Mortensen, J. Chen, M. Dułak, L. Ferrighi, J. Gavnholt, C. Glinsvad, V. Haikola, H. A. Hansen, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/22/25/253202 22, 253202 (2010).
-
(2010)
J. Phys.: Condens. Matter
, vol.22
, pp. 253202
-
-
Enkovaara, J.1
Rostgaard, C.2
Mortensen, J.J.3
Chen, J.4
Dułak, M.5
Ferrighi, L.6
Gavnholt, J.7
Glinsvad, C.8
Haikola, V.9
Hansen, H.A.10
-
35
-
-
32644476284
-
Accurate and efficient method for the treatment of exchange in a plane-wave basis
-
DOI 10.1063/1.2166016
-
A. Sorouri, W. M. C. Foulkes, and N. D. M. Hine, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2166016 124, 064105 (2006). (Pubitemid 43248008)
-
(2006)
Journal of Chemical Physics
, vol.124
, Issue.6
, pp. 064105
-
-
Sorouri, A.1
Foulkes, W.M.C.2
Hine, N.D.M.3
|