-
1
-
-
0003569570
-
-
See, e.g., Oxford University Press, New York
-
See, e.g., R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
-
(1989)
Density Functional Theory of Atoms and Molecules
-
-
Parr, R.G.1
Yang, W.2
-
3
-
-
34250817103
-
-
10.1063/1.464304
-
A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
5
-
-
29844439369
-
-
F. Corà, M. Alfredsson, G. Mallia, D. S. Middlemiss, W. C. Mackrodt, R. Dovesi, and R. Orlando, Struct. Bonding (Berlin) 113, 171 (2004).
-
(2004)
Struct. Bonding (Berlin)
, vol.113
, pp. 171
-
-
Corà, F.1
Alfredsson, M.2
Mallia, G.3
Middlemiss, D.S.4
MacKrodt, W.C.5
Dovesi, R.6
Orlando, R.7
-
7
-
-
43049085214
-
-
10.1088/0953-8984/20/6/064201
-
M. Marsman, J. Paier, A. Stroppa, and G. Kresse, J. Phys.: Condens. Matter 20, 064201 (2008). 10.1088/0953-8984/20/6/064201
-
(2008)
J. Phys.: Condens. Matter
, vol.20
, pp. 064201
-
-
Marsman, M.1
Paier, J.2
Stroppa, A.3
Kresse, G.4
-
8
-
-
4243606192
-
-
10.1103/PhysRevLett.55.2471
-
R. Car and M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985). 10.1103/PhysRevLett.55.2471
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
10
-
-
33644930847
-
-
10.1021/jp055127v
-
T. Todorova, A. Seitsonen, J. Hutter, I-Feng Kuo, and C. Mundy, J. Phys. Chem. B 110, 3685 (2006). 10.1021/jp055127v
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 3685
-
-
Todorova, T.1
Seitsonen, A.2
Hutter, J.3
Kuo, I.4
Mundy, C.5
-
15
-
-
60949106210
-
-
We assume here that the periodic supercell is sufficiently large that the sampling of the Brillouin zone can be limited to the k=0 point only.
-
We assume here that the periodic supercell is sufficiently large that the sampling of the Brillouin zone can be limited to the k=0 point only.
-
-
-
-
16
-
-
60949100885
-
-
http://www.pwscf.org
-
See http://www.quantum-espresso.org and http://www.pwscf.org
-
-
-
-
18
-
-
0004161838
-
-
Cambridge University Press, Cambridge
-
W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes (Cambridge University Press, Cambridge, 1992).
-
(1992)
Numerical Recipes
-
-
Press, W.H.1
Teukolsky, S.A.2
Vetterling, W.T.3
Flannery, B.P.4
-
21
-
-
60949088304
-
-
edited by S. G. Louie and M. L. Cohen (Elsevier, Amsterdam
-
R. Car, in Conceptual Foundations of Materials: A Standard Model for Ground- and Excited-State Properties, Contemporary Concepts of Condensed Matter Science, edited by, S. G. Louie, and, M. L. Cohen, (Elsevier, Amsterdam, 2006), Chap., p. 64.
-
(2006)
Conceptual Foundations of Materials: A Standard Model for Ground- And Excited-State Properties, Contemporary Concepts of Condensed Matter Science
, pp. 64
-
-
Car, R.1
-
22
-
-
36149016819
-
-
10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
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