-
1
-
-
10644250257
-
-
PHRVAO 0031-899X 10.1103/PhysRev.136.B864
-
P. Hohenberg and W. Kohn, Phys. Rev. PHRVAO 0031-899X 136, B864 (1964); 10.1103/PhysRev.136.B864
-
(1964)
Phys. Rev.
, vol.136
, pp. 864
-
-
Hohenberg, P.1
Kohn, W.2
-
2
-
-
0042113153
-
-
PHRVAO 0031-899X 10.1103/PhysRev.140.A1133
-
W. Kohn and L.J. Sham, Phys. Rev. PHRVAO 0031-899X 140, A1133 (1965). 10.1103/PhysRev.140.A1133
-
(1965)
Phys. Rev.
, vol.140
, pp. 1133
-
-
Kohn, W.1
Sham, L.J.2
-
3
-
-
0037375314
-
-
PRPLCM. 0370-1573. 10.1016/S0370-1573(02)00633-6
-
See, e.g., N. Agraït, A. Levy Yeyati, and J.M. van Ruitenbeek, Phys. Rep. 377, 81 (2003). PRPLCM 0370-1573 10.1016/S0370-1573(02)00633-6
-
(2003)
Phys. Rep.
, vol.377
, pp. 81
-
-
Agraït, N.1
Levy Yeyati, A.2
Van Ruitenbeek, J.M.3
-
4
-
-
0346246276
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.84.979
-
See, for instance, M. Di Ventra, S.T. Pantelides, and N.D. Lang, Phys. Rev. Lett. 84, 979 (2000); PRLTAO 0031-9007 10.1103/PhysRevLett.84.979
-
(2000)
Phys. Rev. Lett.
, vol.84
, pp. 979
-
-
Di Ventra, M.1
Pantelides, S.T.2
Lang, N.D.3
-
5
-
-
0035449733
-
-
JCPSA6 0021-9606 10.1063/1.1391253
-
Y. Xue, S. Datta, and M.A. Ratner, J. Chem. Phys. 115, 4292 (2001). JCPSA6 0021-9606 10.1063/1.1391253
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 4292
-
-
Xue, Y.1
Datta, S.2
Ratner, M.A.3
-
6
-
-
1842413643
-
-
SCIEAS 0036-8075 10.1126/science.278.5336.252
-
M.A. Reed, Science SCIEAS 0036-8075 278, 252 (1997). 10.1126/science.278. 5336.252
-
(1997)
Science
, vol.278
, pp. 252
-
-
Reed, M.A.1
-
7
-
-
0035913978
-
-
SCIEAS 0036-8075 10.1126/science.1064354
-
X.D. Cui, Science SCIEAS 0036-8075 294, 571 (2001). 10.1126/science. 1064354
-
(2001)
Science
, vol.294
, pp. 571
-
-
Cui, X.D.1
-
8
-
-
0037192991
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.88.176804
-
J. Reichert, Phys. Rev. Lett. 88, 176804 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.88.176804
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 176804
-
-
Reichert, J.1
-
9
-
-
0042322640
-
-
SCIEAS 0036-8075 10.1126/science.1087481
-
B.Q. Xu and N.J. Tao, Science SCIEAS 0036-8075 301, 1221 (2003); 10.1126/science.1087481
-
(2003)
Science
, vol.301
, pp. 1221
-
-
Xu, B.Q.1
Tao, N.J.2
-
10
-
-
1442324527
-
-
NALEFD 1530-6984 10.1021/nl035000m
-
X.Y. Xiao, B.Q. Xu, and J. Tao, Nano Lett. NALEFD 1530-6984 4, 267 (2004). 10.1021/nl035000m
-
(2004)
Nano Lett.
, vol.4
, pp. 267
-
-
Xiao, X.Y.1
Xu, B.Q.2
Tao, J.3
-
11
-
-
20144382034
-
-
edited by G. Cuniberti, G. Fagas, and K. Richter (Springer, New York
-
J. Tomfohr, Introducing Molecular Electronics, edited by, G. Cuniberti, G. Fagas, and, K. Richter, (Springer, New York, 2004), Chap.
-
(2004)
Introducing Molecular Electronics
-
-
Tomfohr, J.1
-
15
-
-
4344685335
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.93.036805
-
P. Delaney and J.C. Greer, Phys. Rev. Lett. 93, 036805 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93.036805
-
(2004)
Phys. Rev. Lett.
, vol.93
, pp. 036805
-
-
Delaney, P.1
Greer, J.C.2
-
16
-
-
0001090489
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.82.4416
-
X. Gonze and M. Scheffler, Phys. Rev. Lett. 82, 4416 (1999). PRLTAO 0031-9007 10.1103/PhysRevLett.82.4416
-
(1999)
Phys. Rev. Lett.
, vol.82
, pp. 4416
-
-
Gonze, X.1
Scheffler, M.2
-
17
-
-
42749103677
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.69.235411
-
F. Evers, F. Weigend, and M. Koentopp, Phys. Rev. B PRBMDO 0163-1829 69, 235411 (2004). 10.1103/PhysRevB.69.235411
-
(2004)
Phys. Rev. B
, vol.69
, pp. 235411
-
-
Evers, F.1
Weigend, F.2
Koentopp, M.3
-
18
-
-
0012597289
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.52.997For a strictly finite and isolated system the true many-body total current is given exactly by the one-electron total current, obtained from TDDFT provided one knows the exact XC functional
-
E. Runge and E.K.U. Gross, Phys. Rev. Lett. 52, 997 (1984). PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997
-
-
Runge, E.1
Gross, E.K.U.2
-
20
-
-
3042856179
-
-
EULEEJ 0295-5075 Here we ask the question of what percentage of the total conductance originates from dynamical effects beyond ALDA.
-
G. Stefanucci and C.-O. Almbladh, Europhys. Lett. 67, 14 (2004)]. EULEEJ 0295-5075
-
(2004)
Europhys. Lett.
, vol.67
, pp. 14
-
-
Stefanucci, G.1
Almbladh, C.-O.2
-
21
-
-
18144410238
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.94.146803
-
K. Burke, R. Car, and R. Gebauer, Phys. Rev. Lett. PRLTAO 0031-9007 94, 146803 (2005). 10.1103/PhysRevLett.94.146803
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 146803
-
-
Burke, K.1
Car, R.2
Gebauer, R.3
-
22
-
-
3343014339
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.77.2037 The additional field is a strongly nonlocal functional of the density, but becomes a local functional when expressed in terms of the current density.
-
G. Vignale and W. Kohn, Phys. Rev. Lett. 77, 2037 (1996). PRLTAO 0031-9007 10.1103/PhysRevLett.77.2037
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 2037
-
-
Vignale, G.1
Kohn, W.2
-
23
-
-
27144490326
-
-
We implicitly assume that we can identify a physical initial state such that, in the zero-frequency limit, the conductance obtained from a TDDFT calculation within the ALDA for the XC kernel equals the conductance obtained using static DFT within LDA. The assumption requires nonresonant scattering and is thus satisfied by quantum point contacts and molecular junctions in linear response when the Fermi level falls between the highest occupied and the lowest unoccupied molecular orbitals.
-
We implicitly assume that we can identify a physical initial state such that, in the zero-frequency limit, the conductance obtained from a TDDFT calculation within the ALDA for the XC kernel equals the conductance obtained using static DFT within LDA. The assumption requires nonresonant scattering and is thus satisfied by quantum point contacts and molecular junctions in linear response when the Fermi level falls between the highest occupied and the lowest unoccupied molecular orbitals.
-
-
-
-
25
-
-
0037098441
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.245102
-
C.A. Ullrich and G. Vignale, Phys. Rev. B PRBMDO 0163-1829 65, 245102 (2002). 10.1103/PhysRevB.65.245102
-
(2002)
Phys. Rev. B
, vol.65
, pp. 245102
-
-
Ullrich, C.A.1
Vignale, G.2
-
26
-
-
33750651764
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.36.8173 If we relaxed this approximation, we would obtain a larger value for the dynamical contribution to the resistance.
-
[See, e.g., N.D. Lang, Phys. Rev. B PRBMDO 0163-1829 36, R8173 (1987).] 10.1103/PhysRevB.36.8173
-
(1987)
Phys. Rev. B
, vol.36
, pp. 8173
-
-
Lang, N.D.1
-
27
-
-
0037081414
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.65.045402
-
M. Di Ventra and N.D. Lang, Phys. Rev. B PRBMDO 0163-1829 65, 045402 (2002). 10.1103/PhysRevB.65.045402
-
(2002)
Phys. Rev. B
, vol.65
, pp. 045402
-
-
Di Ventra, M.1
Lang, N.D.2
-
28
-
-
27144534499
-
-
The calculations have been performed with the Abinit package (X. Gonze, http://www.abinit.org);
-
-
-
Gonze, X.1
-
29
-
-
33645426115
-
-
PRBMDO 0163-1829 10.1103/PhysRevB.43.1993
-
the present calculations are performed using norm-conserving pseudopotentials. [N. Troullier and J.L. Martins, Phys. Rev. B PRBMDO 0163-1829 43, 1993 (1991)]. 10.1103/PhysRevB.43.1993
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993
-
-
Troullier, N.1
Martins, J.L.2
|