-
1
-
-
10644250257
-
-
PRVBAK 0096-8269 10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. PRVBAK 0096-8269 10.1103/PhysRev.136.B864 136, B864 (1964).
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
2
-
-
0042113153
-
-
PRVAAH 0096-8250 10.1103/PhysRev.140.A1133
-
W. Kohn and L. J. Sham, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.140. A1133 140, A1133 (1965).
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
33745586817
-
-
JCPSA6 0021-9606 10.1063/1.2206588
-
A. C. Luntz, M. Persson, S. Wagner, C. Frischkorn, and M. Wolf, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2206588 124, 244702 (2006).
-
(2006)
J. Chem. Phys.
, vol.124
, pp. 244702
-
-
Luntz, A.C.1
Persson, M.2
Wagner, S.3
Frischkorn, C.4
Wolf, M.5
-
4
-
-
0033551901
-
-
SCIEAS 0036-8075 10.1126/science.285.5430.1042
-
M. Bonn, S. Funk, C. Hess, D. N. Denzler, C. Stampfl, M. Scheffler, M. Wolf, and G. Ertl, Science SCIEAS 0036-8075 10.1126/science.285.5430.1042 285, 1042 (1999).
-
(1999)
Science
, vol.285
, pp. 1042
-
-
Bonn, M.1
Funk, S.2
Hess, C.3
Denzler, D.N.4
Stampfl, C.5
Scheffler, M.6
Wolf, M.7
Ertl, G.8
-
5
-
-
4243414091
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.76.4234
-
J. W. Gadzuk, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.76. 4234 76, 4234 (1996).
-
(1996)
Phys. Rev. Lett.
, vol.76
, pp. 4234
-
-
Gadzuk, J.W.1
-
6
-
-
36149015468
-
-
PHRVAO 0031-899X 10.1103/PhysRev.131.229
-
W. Lichten, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.131.229 131, 229 (1963).
-
(1963)
Phys. Rev.
, vol.131
, pp. 229
-
-
Lichten, W.1
-
7
-
-
33947241755
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.75.115409
-
J. Behler, B. Delley, K. Reuter, and M. Scheffler, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.75.115409 75, 115409 (2007).
-
(2007)
Phys. Rev. B
, vol.75
, pp. 115409
-
-
Behler, J.1
Delley, B.2
Reuter, K.3
Scheffler, M.4
-
8
-
-
7044267723
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.34.1512
-
K. Bohnen, M. Kiwi, and H. Suhl, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.34.1512 34, 1512 (1975).
-
(1975)
Phys. Rev. Lett.
, vol.34
, pp. 1512
-
-
Bohnen, K.1
Kiwi, M.2
Suhl, H.3
-
9
-
-
0000030186
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.52.6042
-
M. Brandbyge, P. Hedegård, T. F. Heinz, J. A. Misewich, and D. M. Newns, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.52.6042 52, 6042 (1995).
-
(1995)
Phys. Rev. B
, vol.52
, pp. 6042
-
-
Brandbyge, M.1
Hedegård, P.2
Heinz, T.F.3
Misewich, J.A.4
Newns, D.M.5
-
10
-
-
0012597289
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
-
E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984).
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997
-
-
Runge, E.1
Gross, E.K.U.2
-
11
-
-
0034323791
-
-
IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0. CO;2-V
-
M. Petersilka, E. K. U. Gross, and K. Burke, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/1097-461X(2000)80:4/5<534::AID-QUA3>3.0.CO;2-V 80, 534 (2000).
-
(2000)
Int. J. Quantum Chem.
, vol.80
, pp. 534
-
-
Petersilka, M.1
Gross, E.K.U.2
Burke, K.3
-
12
-
-
0034319444
-
-
JCPSA6 0021-9606 10.1063/1.1313558
-
M. E. Casida, F. Gutierrez, J. Guan, F. Gadea, D. Salahub, and J. Daudey, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1313558 113, 7062 (2000).
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 7062
-
-
Casida, M.E.1
Gutierrez, F.2
Guan, J.3
Gadea, F.4
Salahub, D.5
Daudey, J.6
-
13
-
-
36149016819
-
-
PRVAAH 0096-8250 10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. PRVAAH 0096-8250 10.1103/PhysRev.139.A796 139, A796 (1965).
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
14
-
-
0036057017
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.74.601
-
G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
-
(2002)
Rev. Mod. Phys.
, vol.74
, pp. 601
-
-
Onida, G.1
Reining, L.2
Rubio, A.3
-
15
-
-
0036143738
-
-
JCPSA6 0021-9606 10.1063/1.1420748
-
T. Klüner, N. Govind, Y. A. Wang, and E. A. Carter, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1420748 116, 42 (2002).
-
(2002)
J. Chem. Phys.
, vol.116
, pp. 42
-
-
Klüner, T.1
Govind, N.2
Wang, Y.A.3
Carter, E.A.4
-
16
-
-
34248660843
-
-
JCOMEL 0953-8984 10.1088/0953-8984/19/22/226001
-
D. Lahav and T. Klüner, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/19/22/226001 19, 226001 (2007).
-
(2007)
J. Phys.: Condens. Matter
, vol.19
, pp. 226001
-
-
Lahav, D.1
Klüner, T.2
-
17
-
-
26444537920
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2005.08.124
-
D. Kröner, I. Mehdaoui, H. Freund, and T. Klüner, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.08.124 415, 150 (2005).
-
(2005)
Chem. Phys. Lett.
, vol.415
, pp. 150
-
-
Kröner, D.1
Mehdaoui, I.2
Freund, H.3
Klüner, T.4
-
18
-
-
33644934361
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.72.024502
-
Q. Wu and T. Van Voorhis, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.72.024502 72, 024502 (2005).
-
(2005)
Phys. Rev. a
, vol.72
, pp. 024502
-
-
Wu, Q.1
Van Voorhis, T.2
-
19
-
-
33746912316
-
-
JPCAFH 1089-5639 10.1021/jp061848y
-
Q. Wu and T. Van Voorhis, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp061848y 110, 9212 (2006).
-
(2006)
J. Phys. Chem. a
, vol.110
, pp. 9212
-
-
Wu, Q.1
Van Voorhis, T.2
-
20
-
-
51149210200
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.61.689
-
R. O. Jones and O. Gunnarsson, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.61.689 61, 689 (1989).
-
(1989)
Rev. Mod. Phys.
, vol.61
, pp. 689
-
-
Jones, R.O.1
Gunnarsson, O.2
-
22
-
-
25544474582
-
-
PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274
-
O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B PLRBAQ 0556-2805 10.1103/PhysRevB.13.4274 13, 4274 (1976).
-
(1976)
Phys. Rev. B
, vol.13
, pp. 4274
-
-
Gunnarsson, O.1
Lundqvist, B.I.2
-
23
-
-
0038235632
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.59.3359
-
A. Görling, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.59.3359 59, 3359 (1999).
-
(1999)
Phys. Rev. a
, vol.59
, pp. 3359
-
-
Görling, A.1
-
24
-
-
4243656226
-
-
PHRVAO 0031-899X 10.1103/PhysRev.178.1123
-
D. M. Newns, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.178.1123 178, 1123 (1969).
-
(1969)
Phys. Rev.
, vol.178
, pp. 1123
-
-
Newns, D.M.1
-
25
-
-
2842617037
-
-
PHRVAO 0031-899X 10.1103/PhysRev.124.41
-
P. W. Anderson, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.124.41 124, 41 (1961).
-
(1961)
Phys. Rev.
, vol.124
, pp. 41
-
-
Anderson, P.W.1
-
26
-
-
50849114664
-
-
Often an electronic temperature is introduced to improve convergence, such that the electrons are distributed by a Fermi-Dirac distribution. This can also be done in the proposed method.
-
Often an electronic temperature is introduced to improve convergence, such that the electrons are distributed by a Fermi-Dirac distribution. This can also be done in the proposed method.
-
-
-
-
28
-
-
50849138322
-
-
The GPAW code including the implementation of ΔSCF is available as a part of the CAMPOS software
-
The GPAW code including the implementation of ΔSCF is available as a part of the CAMPOS software, www.camp.dtu.dk/Software
-
-
-
-
29
-
-
25744460922
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.50.17953
-
P. E. Blöchl, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.50. 17953 50, 17953 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17953
-
-
Blöchl, P.E.1
-
31
-
-
0030190741
-
-
CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0
-
G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
-
(1996)
Comput. Mater. Sci.
, vol.6
, pp. 15
-
-
Kresse, G.1
Furthmuller, J.2
-
32
-
-
33744691386
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
-
D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 566
-
-
Ceperley, D.M.1
Alder, B.J.2
-
34
-
-
0001169488
-
-
PLRAAN 1050-2947 10.1103/PhysRevA.21.1561
-
A. Zangwill and P. Soven, Phys. Rev. A PLRAAN 1050-2947 10.1103/PhysRevA.21.1561 21, 1561 (1980).
-
(1980)
Phys. Rev. a
, vol.21
, pp. 1561
-
-
Zangwill, A.1
Soven, P.2
-
35
-
-
50849109313
-
-
OCTOPUS is a freely available real-space time-dependent density-functional theory code (see
-
OCTOPUS is a freely available real-space time-dependent density-functional theory code (see www.tddft.org/programs/octopus/).
-
-
-
-
36
-
-
33747601440
-
-
PSSBBD 0370-1972 10.1002/pssb.200642067
-
A. Castro, H. Appel, M. Oliveira, C. Rozzi, X. Andrade, F. Lorenzen, M. Marques, E. Gross, and A. Rubio, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200642067 243, 2465 (2006).
-
(2006)
Phys. Status Solidi B
, vol.243
, pp. 2465
-
-
Castro, A.1
Appel, H.2
Oliveira, M.3
Rozzi, C.4
Andrade, X.5
Lorenzen, F.6
Marques, M.7
Gross, E.8
Rubio, A.9
-
39
-
-
0000537368
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.35.9427
-
P. D. Johnson and S. L. Hulbert, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.35.9427 35, 9427 (1987).
-
(1987)
Phys. Rev. B
, vol.35
, pp. 9427
-
-
Johnson, P.D.1
Hulbert, S.L.2
-
41
-
-
0005972459
-
-
SUSCAS 0039-6028 10.1016/0039-6028(88)90335-4
-
W. Reimer, T. Fink, and J. Küppers, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(88)90335-4 193, 259 (1988).
-
(1988)
Surf. Sci.
, vol.193
, pp. 259
-
-
Reimer, W.1
Fink, T.2
Küppers, J.3
-
42
-
-
0040006084
-
-
SUSCAS 0039-6028 10.1016/0039-6028(86)90159-7
-
J. Rogozik and V. Dose, Surf. Sci. SUSCAS 0039-6028 10.1016/0039-6028(86) 90159-7 176, L847 (1986).
-
(1986)
Surf. Sci.
, vol.176
, pp. 847
-
-
Rogozik, J.1
Dose, V.2
-
47
-
-
0003955008
-
-
edited by A. Gonis, N. Kioussis, and M. Ciftan (Plenum, New York
-
Electron Correlations and Materials Properties, edited by, A. Gonis,,, N. Kioussis,, and, M. Ciftan, (Plenum, New York, 1999).
-
(1999)
Electron Correlations and Materials Properties
-
-
-
49
-
-
0031272316
-
-
SUSCAS 0039-6028 10.1016/S0039-6028(97)00501-3
-
P. Saalfrank, Surf. Sci. SUSCAS 0039-6028 10.1016/S0039-6028(97)00501-3 390, 1 (1997).
-
(1997)
Surf. Sci.
, vol.390
, pp. 1
-
-
Saalfrank, P.1
|