-
1
-
-
11944258963
-
-
10.1126/science.258.5087.1474
-
N. S. Sariciftci, L. Smilowitz, A. J. Heeger, and F. Wudl, Science 258, 1474 (1992). 10.1126/science.258.5087.1474
-
(1992)
Science
, vol.258
, pp. 1474
-
-
Sariciftci, N.S.1
Smilowitz, L.2
Heeger, A.J.3
Wudl, F.4
-
2
-
-
0035839048
-
-
10.1126/science.293.5532.1119
-
L. Schmidt-Mende, A. Fechtenktter, K. Mllen, E. Moons, R. H. Friend, and J. D. MacKenzie, Science 293, 1119 (2001). 10.1126/science.293.5532.1119
-
(2001)
Science
, vol.293
, pp. 1119
-
-
Schmidt-Mende, L.1
Fechtenktter, A.2
Mllen, K.3
Moons, E.4
Friend, R.H.5
Mackenzie, J.D.6
-
4
-
-
84858341576
-
-
10.1126/science.1217745
-
A. A. Bakulin, A. Rao, V. G. Pavelyev, P. H. M. van Loosdrecht, M. S. Pshenichnikov, D. Niedzialek, J. Cornil, D. Beljonne, and R. H. Friend, Science 335, 1340 (2012). 10.1126/science.1217745
-
(2012)
Science
, vol.335
, pp. 1340
-
-
Bakulin, A.A.1
Rao, A.2
Pavelyev, V.G.3
Van Loosdrecht, P.H.M.4
Pshenichnikov, M.S.5
Niedzialek, D.6
Cornil, J.7
Beljonne, D.8
Friend, R.H.9
-
7
-
-
85027324952
-
-
edited by J. Leszczynski (Springer Verlag, Berlin/Heidelberg).
-
Handbook of Computational Chemistry, edited by, J. Leszczynski, (Springer Verlag, Berlin/Heidelberg, 2012).
-
(2012)
Handbook of Computational Chemistry
-
-
-
11
-
-
33745778149
-
-
(Springer Verlag, Berlin/Heidelberg).
-
M. A. L. Marques, C. Ullrich, F. Nogueira, A. Rubio, K. Burke, and E. K. U. Gross, Time-Dependent Density Functional Theory (Springer Verlag, Berlin/Heidelberg, 2006).
-
(2006)
Time-Dependent Density Functional Theory
-
-
Marques, M.A.L.1
Ullrich, C.2
Nogueira, F.3
Rubio, A.4
Burke, K.5
Gross, E.K.U.6
-
12
-
-
70349748795
-
-
10.1016/j.theochem.2009.08.018
-
M. E. Casida, J. Mol. Struct.: THEOCHEM 914, 3 (2009). 10.1016/j.theochem.2009.08.018
-
(2009)
J. Mol. Struct.: THEOCHEM
, vol.914
, pp. 3
-
-
Casida, M.E.1
-
15
-
-
0942279182
-
-
10.1063/1.1633756
-
D. J. Tozer, J. Chem. Phys. 119, 12697 (2003). 10.1063/1.1633756
-
(2003)
J. Chem. Phys.
, vol.119
, pp. 12697
-
-
Tozer, D.J.1
-
17
-
-
0031590109
-
-
10.1016/S0009-2614(97)00758-6
-
T. Leininger, H. Stoll, H.-J. Werner, and A. Savin, Chem. Phys. Lett. 275, 151 (1997). 10.1016/S0009-2614(97)00758-6
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.-J.3
Savin, A.4
-
19
-
-
33747615729
-
-
10.1063/1.2244560
-
O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006). 10.1063/1.2244560
-
(2006)
J. Chem. Phys.
, vol.125
, pp. 074106
-
-
Vydrov, O.A.1
Heyd, J.2
Krukau, A.V.3
Scuseria, G.E.4
-
20
-
-
0035934184
-
-
10.1063/1.1383587
-
H. Iikura, T. Tsuneda, T. Yanai, and K. Hirao, J. Chem. Phys. 115, 3540 (2001). 10.1063/1.1383587
-
(2001)
J. Chem. Phys.
, vol.115
, pp. 3540
-
-
Iikura, H.1
Tsuneda, T.2
Yanai, T.3
Hirao, K.4
-
21
-
-
2542450086
-
-
10.1063/1.1688752
-
Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
-
(2004)
J. Chem. Phys.
, vol.120
, pp. 8425
-
-
Tawada, Y.1
Tsuneda, T.2
Yanagisawa, S.3
Yanai, T.4
Hirao, K.5
-
23
-
-
18044392571
-
-
10.1103/PhysRevLett.94.043002
-
R. Baer and D. Neuhauser, Phys. Rev. Lett. 94, 043002 (2005). 10.1103/PhysRevLett.94.043002
-
(2005)
Phys. Rev. Lett.
, vol.94
, pp. 043002
-
-
Baer, R.1
Neuhauser, D.2
-
24
-
-
84860717886
-
-
10.1021/ct2009363
-
L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 8, 1515 (2012). 10.1021/ct2009363
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1515
-
-
Kronik, L.1
Stein, T.2
Refaely-Abramson, S.3
Baer, R.4
-
26
-
-
84884512165
-
-
For the determination of the range-separation parameter in the case of bulk organic systems, see e.g., 10.1103/PhysRevB.88.081204
-
For the determination of the range-separation parameter in the case of bulk organic systems, see e.g. S. Refaely-Abramson, S. Sharifzadeh, M. Jain, R. Baer and J. Neaton, Phys. Rev. B 88, 081204 (2013). 10.1103/PhysRevB.88.081204
-
(2013)
Phys. Rev. B
, vol.88
, pp. 081204
-
-
Refaely-Abramson, S.1
Sharifzadeh, S.2
Jain, M.3
Baer, R.4
Neaton, J.5
-
28
-
-
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
-
34
-
-
0003470012
-
-
in, edited by H. Ehrenreich and F. Spaepen (Academic Press).
-
W. G. Aulbur, L. Jönsson, and J. W. Wilkins, in Solid State Physics, edited by, H. Ehrenreich, and, F. Spaepen, (Academic Press, 1999).
-
(1999)
Solid State Physics
-
-
Aulbur, W.G.1
Jönsson, L.2
Wilkins, J.W.3
-
35
-
-
36049053908
-
-
10.1103/PhysRev.144.708
-
L. J. Sham and T. M. Rice, Phys. Rev. 144, 708 (1966). 10.1103/PhysRev.144.708
-
(1966)
Phys. Rev.
, vol.144
, pp. 708
-
-
Sham, L.J.1
Rice, T.M.2
-
36
-
-
14244267218
-
-
10.1103/PhysRevLett.43.387
-
W. Hanke and L. J. Sham, Phys. Rev. Lett. 43, 387 (1979). 10.1103/PhysRevLett.43.387
-
(1979)
Phys. Rev. Lett.
, vol.43
, pp. 387
-
-
Hanke, W.1
Sham, L.J.2
-
37
-
-
4243988751
-
-
10.1103/PhysRevLett.49.1519
-
G. Strinati, Phys. Rev. Lett. 49, 1519 (1982). 10.1103/PhysRevLett.49. 1519
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1519
-
-
Strinati, G.1
-
41
-
-
0032070791
-
-
10.1103/PhysRevLett.80.4510
-
S. Albrecht, L. Reining, R. Del Sole, and G. Onida, Phys. Rev. Lett. 80, 4510 (1998). 10.1103/PhysRevLett.80.4510
-
(1998)
Phys. Rev. Lett.
, vol.80
, pp. 4510
-
-
Albrecht, S.1
Reining, L.2
Del Sole, R.3
Onida, G.4
-
43
-
-
84863338482
-
-
10.1021/ct2008999
-
B. Baumeier, D. Andrienko, Y. Ma, and M. Rohlfing, J. Chem. Theory Comput. 8, 997 (2012). 10.1021/ct2008999
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 997
-
-
Baumeier, B.1
Andrienko, D.2
Ma, Y.3
Rohlfing, M.4
-
44
-
-
74549187742
-
-
Challenges and Advances in Computational Chemistry and Physics Vol., edited by P. Cársky, J. Paldus, and J. Pittner (Springer Verlag, Berlin/Heidelberg).
-
Recent Progress in Coupled Cluster Methods, Challenges and Advances in Computational Chemistry and Physics Vol. 11, edited by, P. Cársky, J. Paldus, and, J. Pittner, (Springer Verlag, Berlin/Heidelberg, 2010).
-
(2010)
Recent Progress in Coupled Cluster Methods
, vol.11
-
-
-
45
-
-
84867810382
-
-
10.1103/PhysRevB.86.155315
-
C. Faber, I. Duchemin, T. Deutsch, and X. Blase, Phys. Rev. B 86, 155315 (2012). 10.1103/PhysRevB.86.155315
-
(2012)
Phys. Rev. B
, vol.86
, pp. 155315
-
-
Faber, C.1
Duchemin, I.2
Deutsch, T.3
Blase, X.4
-
46
-
-
34447506489
-
-
10.1021/jp0720688
-
Y. Kurashige, T. Nakajima, S. Kurashige, K. Hirao, and Y. Nishikitani, J. Phys. Chem. A 111, 5544 (2007). 10.1021/jp0720688
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 5544
-
-
Kurashige, Y.1
Nakajima, T.2
Kurashige, S.3
Hirao, K.4
Nishikitani, Y.5
-
50
-
-
38849133661
-
-
10.1063/1.2831900
-
M. J. G. Peach, P. Benfield, T. Helgaker, and D. J. Tozer, J. Chem. Phys. 128, 044118 (2008). 10.1063/1.2831900
-
(2008)
J. Chem. Phys.
, vol.128
, pp. 044118
-
-
Peach, M.J.G.1
Benfield, P.2
Helgaker, T.3
Tozer, D.J.4
-
52
-
-
35949010847
-
-
10.1103/PhysRevB.38.7530
-
B. Farid, R. Daling, D. Lenstra, and W. van Haeringen, Phys. Rev. B 38, 7530 (1988). 10.1103/PhysRevB.38.7530
-
(1988)
Phys. Rev. B
, vol.38
, pp. 7530
-
-
Farid, B.1
Daling, R.2
Lenstra, D.3
Van Haeringen, W.4
-
54
-
-
33646855619
-
-
10.1103/PhysRevB.73.195208
-
N. Dori, M. Menon, L. Kilian, M. Sokolowski, L. Kronik, and E. Umbach, Phys. Rev. B 73, 195208 (2006). 10.1103/PhysRevB.73.195208
-
(2006)
Phys. Rev. B
, vol.73
, pp. 195208
-
-
Dori, N.1
Menon, M.2
Kilian, L.3
Sokolowski, M.4
Kronik, L.5
Umbach, E.6
-
55
-
-
69549086153
-
-
10.1063/1.3204938
-
M. Palummo, C. Hogan, F. Sottile, P. Bagala, and A. Rubio, J. Chem. Phys. 131, 084102 (2009). 10.1063/1.3204938
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 084102
-
-
Palummo, M.1
Hogan, C.2
Sottile, F.3
Bagala, P.4
Rubio, A.5
-
56
-
-
82655172792
-
-
10.1103/PhysRevB.84.195143
-
N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, and L. Kronik, Phys. Rev. B 84, 195143 (2011). 10.1103/PhysRevB.84.195143
-
(2011)
Phys. Rev. B
, vol.84
, pp. 195143
-
-
Marom, N.1
Ren, X.2
Moussa, J.E.3
Chelikowsky, J.R.4
Kronik, L.5
-
58
-
-
80054888071
-
-
10.1103/PhysRevLett.107.186404
-
G. Samsonidze, M. Jain, J. Deslippe, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. 107, 186404 (2011). 10.1103/PhysRevLett.107.186404
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 186404
-
-
Samsonidze, G.1
Jain, M.2
Deslippe, J.3
Cohen, M.L.4
Louie, S.G.5
-
59
-
-
84870412622
-
-
10.1140/epjb/e2012-30206-0
-
S. Sharifzadeh, I. Tamblyn, P. Doak, P. Darancet, and J. Neaton, Eur. Phys. J. B 85, 323 (2012). 10.1140/epjb/e2012-30206-0
-
(2012)
Eur. Phys. J. B
, vol.85
, pp. 323
-
-
Sharifzadeh, S.1
Tamblyn, I.2
Doak, P.3
Darancet, P.4
Neaton, J.5
-
61
-
-
84871769320
-
-
10.1103/PhysRevB.86.245127
-
N. Marom, F. Caruso, X. Ren, O. T. Hofmann, T. Körzdörfer, J. R. Chelikowsky, A. Rubio, M. Scheffler, and P. Rinke, Phys. Rev. B 86, 245127 (2012). 10.1103/PhysRevB.86.245127
-
(2012)
Phys. Rev. B
, vol.86
, pp. 245127
-
-
Marom, N.1
Caruso, F.2
Ren, X.3
Hofmann, O.T.4
Körzdörfer, T.5
Chelikowsky, J.R.6
Rubio, A.7
Scheffler, M.8
Rinke, P.9
-
62
-
-
84864627603
-
-
10.1103/PhysRevB.86.041110
-
T. Körzdörfer and N. Marom, Phys. Rev. B 86, 041110 (2012). 10.1103/PhysRevB.86.041110
-
(2012)
Phys. Rev. B
, vol.86
, pp. 041110
-
-
Körzdörfer, T.1
Marom, N.2
-
63
-
-
84877037478
-
-
10.1103/PhysRevB.87.155148
-
T. A. Pham, H.-V. Nguyen, D. Rocca, and G. Galli, Phys. Rev. B 87, 155148 (2013). 10.1103/PhysRevB.87.155148
-
(2013)
Phys. Rev. B
, vol.87
, pp. 155148
-
-
Pham, T.A.1
Nguyen, H.-V.2
Rocca, D.3
Galli, G.4
-
65
-
-
79961046698
-
-
10.1103/PhysRevB.83.115123
-
C. Faber, C. Attaccalite, V. Olevano, E. Runge, and X. Blase, Phys. Rev. B 83, 115123 (2011). 10.1103/PhysRevB.83.115123
-
(2011)
Phys. Rev. B
, vol.83
, pp. 115123
-
-
Faber, C.1
Attaccalite, C.2
Olevano, V.3
Runge, E.4
Blase, X.5
-
68
-
-
84862089442
-
-
10.1088/1367-2630/14/5/053020
-
X. Ren, P. Rinke, V. Blum, J. Wieferink, A. Tkatchenko, A. Sanfilippo, K. Reuter, and M. Scheffler, New J. Phys. 14, 053020 (2012). 10.1088/1367-2630/14/ 5/053020
-
(2012)
New J. Phys.
, vol.14
, pp. 053020
-
-
Ren, X.1
Rinke, P.2
Blum, V.3
Wieferink, J.4
Tkatchenko, A.5
Sanfilippo, A.6
Reuter, K.7
Scheffler, M.8
-
72
-
-
0037171091
-
-
10.1088/0953-8984/14/11/302
-
J. M. Soler, E. Artacho, J. D. Gale, A. García, J. Junquera, P. Ordeón, and D. Sanchez-Portal, J. Phys.: Condens. Matter 14, 2745 (2002). 10.1088/0953-8984/14/11/302
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 2745
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
García, A.4
Junquera, J.5
Ordeón, P.6
Sanchez-Portal, D.7
-
75
-
-
26144450583
-
-
10.1103/PhysRevB.23.5048
-
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
-
(1981)
Phys. Rev. B
, vol.23
, pp. 5048
-
-
Perdew, J.P.1
Zunger, A.2
-
77
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
79
-
-
84858682572
-
-
10.1103/PhysRevB.85.125307
-
S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, Phys. Rev. B 85, 125307 (2012). 10.1103/PhysRevB.85.125307
-
(2012)
Phys. Rev. B
, vol.85
, pp. 125307
-
-
Sharifzadeh, S.1
Biller, A.2
Kronik, L.3
Neaton, J.B.4
-
81
-
-
80455150109
-
-
10.1103/PhysRevB.84.155104
-
C. Faber, J. L. Janssen, M. Côté, E. Runge, and X. Blase, Phys. Rev. B 84, 155104 (2011). 10.1103/PhysRevB.84.155104
-
(2011)
Phys. Rev. B
, vol.84
, pp. 155104
-
-
Faber, C.1
Janssen, J.L.2
Côté, M.3
Runge, E.4
Blase, X.5
-
82
-
-
84862573716
-
-
10.1103/PhysRevLett.108.256401
-
S. Ciuchi, R. C. Hatch, H. Höchst, C. Faber, X. Blase, and S. Fratini, Phys. Rev. Lett. 108, 256401 (2012). 10.1103/PhysRevLett.108.256401
-
(2012)
Phys. Rev. Lett.
, vol.108
, pp. 256401
-
-
Ciuchi, S.1
Hatch, R.C.2
Höchst, H.3
Faber, C.4
Blase, X.5
Fratini, S.6
-
84
-
-
33947448345
-
-
10.1021/ja01123a067
-
R. S. Mulliken, J. Am. Chem. Soc. 74, 811 (1952). 10.1021/ja01123a067
-
(1952)
J. Am. Chem. Soc.
, vol.74
, pp. 811
-
-
Mulliken, R.S.1
-
87
-
-
84903367377
-
-
We carefully tested the influence of the number of involved conduction bands on the resulting excitation energies and oscillator strengths. Between 120 and 160 conduction bands, the excitation energies varied by less than 10 meV.
-
We carefully tested the influence of the number of involved conduction bands on the resulting excitation energies and oscillator strengths. Between 120 and 160 conduction bands, the excitation energies varied by less than 10 meV.
-
-
-
-
88
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). 10.1088/0953-8984/21/39/395502
-
(2009)
J. Phys. Condens. Matter
, vol.21
, pp. 395502
-
-
Giannozzi, P.1
-
89
-
-
67650964169
-
-
10.1016/j.cpc.2009.02.003
-
A. Marini, C. Hogan, M. Gruning, and D. Varsano, Comput. Phys. Commun. 180, 1392 (2009). 10.1016/j.cpc.2009.02.003
-
(2009)
Comput. Phys. Commun.
, vol.180
, pp. 1392
-
-
Marini, A.1
Hogan, C.2
Gruning, M.3
Varsano, D.4
-
90
-
-
0001518180
-
-
10.1080/00268979909482888
-
D. J. Tozer, R. D. Amos, N. C. Handy, B. O. Roos, and L. Serrano-Andrés, Mol. Phys. 97, 859 (1999). 10.1080/00268979909482888
-
(1999)
Mol. Phys.
, vol.97
, pp. 859
-
-
Tozer, D.J.1
Amos, R.D.2
Handy, N.C.3
Roos, B.O.4
Serrano-Andrés, L.5
-
92
-
-
84903367378
-
-
The structure we studied compares to structure 1a of Ref., where results for different rotational structures of the dipeptide are presented.
-
The structure we studied compares to structure 1a of Ref., where results for different rotational structures of the dipeptide are presented.
-
-
-
-
93
-
-
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
-
94
-
-
84903367369
-
-
GAUSSIAN 09, Revision A.1, Gaussian Inc. Wallingford, CT.
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.1, Gaussian Inc. Wallingford, CT, 2009.
-
(2009)
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
-
96
-
-
84903367370
-
-
The HOMO-LUMO gaused to start the BSE calculations in Ref. was opened to enforce the agreement between the TDLDA and BSE excitation energies for the local W1 transition. Due to the iterative methodology used in this previous work, the CTa transition with vanishing oscillator strength could not be obtained at the BSE level beyond the TDA.
-
The HOMO-LUMO gap used to start the BSE calculations in Ref. was opened to enforce the agreement between the TDLDA and BSE excitation energies for the local W1 transition. Due to the iterative methodology used in this previous work, the CTa transition with vanishing oscillator strength could not be obtained at the BSE level beyond the TDA.
-
-
-
-
97
-
-
84903367371
-
-
The use of the Tamm-Dancoff approximation at the GW/BSE level leads to increased excitation energies and a deteriorated spectrum as compared to CASPT2. In agreement with the 0.15 eV blue shift reported by Rocca et al., the largest TDA induced shift concerns the CTb excitation energy, which is blue-shifted by 0.17 eV in our calculations. The TDA further induces a small blue-shift of 0.03 eV for the W1 and W2 transitions, in perfect agreement with Ref.. The CTa charge-transfer state is marginally affected by a 0.01 eV blue-shift.
-
The use of the Tamm-Dancoff approximation at the GW/BSE level leads to increased excitation energies and a deteriorated spectrum as compared to CASPT2. In agreement with the 0.15 eV blue shift reported by Rocca et al., the largest TDA induced shift concerns the CTb excitation energy, which is blue-shifted by 0.17 eV in our calculations. The TDA further induces a small blue-shift of 0.03 eV for the W1 and W2 transitions, in perfect agreement with Ref.. The CTa charge-transfer state is marginally affected by a 0.01 eV blue-shift.
-
-
-
-
99
-
-
34347372420
-
-
10.1103/PhysRevB.75.235102
-
M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007). 10.1103/PhysRevB.75.235102
-
(2007)
Phys. Rev. B
, vol.75
, pp. 235102
-
-
Shishkin, M.1
Kresse, G.2
-
101
-
-
82755179967
-
-
10.1103/PhysRevB.84.205415
-
S.-H. Ke, Phys. Rev. B 84, 205415 (2011). 10.1103/PhysRevB.84.205415
-
(2011)
Phys. Rev. B
, vol.84
, pp. 205415
-
-
Ke, S.-H.1
-
102
-
-
84861714475
-
-
10.1063/1.4718428
-
F. Bruneval, J. Chem. Phys. 136, 194107 (2012). 10.1063/1.4718428
-
(2012)
J. Chem. Phys.
, vol.136
, pp. 194107
-
-
Bruneval, F.1
-
103
-
-
37749024044
-
-
10.1103/PhysRevLett.99.266402
-
M. Gatti, F. Bruneval, V. Olevano, and L. Reining, Phys. Rev. Lett. 99, 266402 (2007). 10.1103/PhysRevLett.99.266402
-
(2007)
Phys. Rev. Lett.
, vol.99
, pp. 266402
-
-
Gatti, M.1
Bruneval, F.2
Olevano, V.3
Reining, L.4
-
104
-
-
77950192122
-
-
10.1103/PhysRevLett.104.136401
-
J. Vidal, F. Trani, F. Bruneval, M. A. L. Marques, and S. Botti, Phys. Rev. Lett. 104, 136401 (2010). 10.1103/PhysRevLett.104.136401
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 136401
-
-
Vidal, J.1
Trani, F.2
Bruneval, F.3
Marques, M.A.L.4
Botti, S.5
-
105
-
-
75849121602
-
-
10.1103/PhysRevLett.104.056401
-
J. Vidal, S. Botti, P. Olsson, J.-F. Guillemoles, and L. Reining, Phys. Rev. Lett. 104, 056401 (2010). 10.1103/PhysRevLett.104.056401
-
(2010)
Phys. Rev. Lett.
, vol.104
, pp. 056401
-
-
Vidal, J.1
Botti, S.2
Olsson, P.3
Guillemoles, J.-F.4
Reining, L.5
-
106
-
-
84866379267
-
-
10.1103/PhysRevB.86.125125
-
T. Rangel, D. Kecik, P. E. Trevisanutto, G.-M. Rignanese, H. Van Swygenhoven, and V. Olevano, Phys. Rev. B 86, 125125 (2012). 10.1103/PhysRevB.86.125125
-
(2012)
Phys. Rev. B
, vol.86
, pp. 125125
-
-
Rangel, T.1
Kecik, D.2
Trevisanutto, P.E.3
Rignanese, G.-M.4
Van Swygenhoven, H.5
Olevano, V.6
-
107
-
-
84903367372
-
-
The COHSEX, GW@LDA and GW@COHSEX LUMO energies are found to be 2.32 eV, 2.42 eV, and 2.47 eV, respectively. This can be compared to the DFT-LDA starting Kohn-Sham value (-1.17 eV) and to the all-electron DFT-B3LYP 6-311G(d,p) ΔSCF value (2.13 eV) obtained with the Gaussian09 code.
-
The COHSEX, GW@LDA and GW@COHSEX LUMO energies are found to be 2.32 eV, 2.42 eV, and 2.47 eV, respectively. This can be compared to the DFT-LDA starting Kohn-Sham value (-1.17 eV) and to the all-electron DFT-B3LYP 6-311G(d,p) ΔSCF value (2.13 eV) obtained with the Gaussian09 code.
-
-
-
-
108
-
-
79551646273
-
-
10.1063/1.3518705
-
D. Sangalli, P. Romaniello, G. Onida, and A. Marini, J. Chem. Phys. 134, 034115 (2011). 10.1063/1.3518705
-
(2011)
J. Chem. Phys.
, vol.134
, pp. 034115
-
-
Sangalli, D.1
Romaniello, P.2
Onida, G.3
Marini, A.4
|