-
2
-
-
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
-
3
-
-
38049123534
-
-
RMPHAT 0034-6861 10.1103/RevModPhys.80.3
-
S. Kümmel and L. Kronik, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.80.3 80, 3 (2008).
-
(2008)
Rev. Mod. Phys.
, vol.80
, pp. 3
-
-
Kümmel, S.1
Kronik, L.2
-
4
-
-
0001174145
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(00)00882-4
-
I. G. Hill, A. Kahn, Z. G. Soos, and R. A. Pascal, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(00)00882-4 327, 181 (2000).
-
(2000)
Chem. Phys. Lett.
, vol.327
, pp. 181
-
-
Hill, I.G.1
Kahn, A.2
Soos, Z.G.3
Pascal, R.A.4
-
5
-
-
49349105389
-
-
NJOPFM 1367-2630 10.1088/1367-2630/10/8/085001
-
S. Krause, M. B. Casu, A. Schöll, and E. Umbach, New J. Phys. NJOPFM 1367-2630 10.1088/1367-2630/10/8/085001 10, 085001 (2008).
-
(2008)
New J. Phys.
, vol.10
, pp. 085001
-
-
Krause, S.1
Casu, M.B.2
Schöll, A.3
Umbach, E.4
-
6
-
-
41149131198
-
Orientation-dependent ionization energies and interface dipoles in ordered molecular assemblies
-
DOI 10.1038/nmat2119, PII NMAT2119
-
S. Duhm, G. Heimel, I. Salzmann, R. L. Johnson, A. Vollmer, J. P. Rabe, and N. Koch, Nat. Mater. 1476-1122 10.1038/nmat2119 7, 326 (2008). (Pubitemid 351430899)
-
(2008)
Nature Materials
, vol.7
, Issue.4
, pp. 326-332
-
-
Duhm, S.1
Heimel, G.2
Salzmann, I.3
Glowatzki, H.4
Johnson, R.L.5
Vollmer, A.6
Rabe, J.P.7
Koch, N.8
-
7
-
-
36149016819
-
-
PHRVAO 0031-899X 10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
8
-
-
33751318708
-
Renormalization of molecular electronic levels at metal-molecule interfaces
-
DOI 10.1103/PhysRevLett.97.216405
-
J. B. Neaton, M. S. Hybertsen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.97.216405 97, 216405 (2006). (Pubitemid 44808142)
-
(2006)
Physical Review Letters
, vol.97
, Issue.21
, pp. 216405
-
-
Neaton, J.B.1
Hybertsen, M.S.2
Louie, S.G.3
-
9
-
-
84858682572
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.85.125307
-
S. Sharifzadeh, A. Biller, L. Kronik, and J. B. Neaton, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.85.125307 85, 125307 (2012).
-
(2012)
Phys. Rev. B
, vol.85
, pp. 125307
-
-
Sharifzadeh, S.1
Biller, A.2
Kronik, L.3
Neaton, J.B.4
-
12
-
-
60349123575
-
-
The same problem appears in computing the gap renormalization of molecules on surfaces [see, e.g., Ref.;, PRLTAO 0031-9007 10.1103/PhysRevLett. 102.046802
-
The same problem appears in computing the gap renormalization of molecules on surfaces [see, e.g., Ref.; K. S. Thygesen and A. Rubio, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.102.046802 102, 046802 (2009);
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 046802
-
-
Thygesen, K.S.1
Rubio, A.2
-
13
-
-
77953593444
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.245427
-
J. M. Garcia-Lastra, C. Rostgaard, A. Rubio, and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.245427 80, 245427 (2009);
-
(2009)
Phys. Rev. B
, vol.80
, pp. 245427
-
-
Garcia-Lastra, J.M.1
Rostgaard, C.2
Rubio, A.3
Thygesen, K.S.4
-
14
-
-
68849127886
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.103.056803
-
C. Freysoldt, P. Rinke, and M. Scheffler, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.103.056803 103, 056803 (2009);
-
(2009)
Phys. Rev. Lett.
, vol.103
, pp. 056803
-
-
Freysoldt, C.1
Rinke, P.2
Scheffler, M.3
-
15
-
-
77953598971
-
-
10.1063/1.3431755
-
W. Chen, C. Tegenkamp, H. Pfnür, and T. Bredow, J. Chem. Phys. 10.1063/1.3431755 132, 214706 (2010);
-
(2010)
J. Chem. Phys.
, vol.132
, pp. 214706
-
-
Chen, W.1
Tegenkamp, C.2
Pfnür, H.3
Bredow, T.4
-
16
-
-
80555154074
-
-
10.1063/1.3655357
-
A. Biller, I. Tamblyn, J. B. Neaton, and L. Kronik, J. Chem. Phys. 10.1063/1.3655357 135, 164706 (2011);
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 164706
-
-
Biller, A.1
Tamblyn, I.2
Neaton, J.B.3
Kronik, L.4
-
17
-
-
84865072579
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.86.085107
-
P. Puschnig, P. Amiri, and C. Draxl, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.085107 86, 085107 (2012)]. However, this is outside the scope of this article.
-
(2012)
Phys. Rev. B
, vol.86
, pp. 085107
-
-
Puschnig, P.1
Amiri, P.2
Draxl, C.3
-
18
-
-
3142771297
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011
-
T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2004.06.011 393, 51 (2004).
-
(2004)
Chem. Phys. Lett.
, vol.393
, pp. 51
-
-
Yanai, T.1
Tew, D.P.2
Handy, N.C.3
-
19
-
-
84858649339
-
-
The division of Eq. is not unique. For example, range splitting can be generalized to include a middle range as well. See, e.g., JCOMEL 0953-8984 10.1088/0953-8984/24/14/145504
-
The division of Eq. is not unique. For example, range splitting can be generalized to include a middle range as well. See, e.g., M. J. Lucero, T. M. Henderson, and G. E. Scuseria, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/24/14/145504 24, 145504 (2012).
-
(2012)
J. Phys.: Condens. Matter
, vol.24
, pp. 145504
-
-
Lucero, M.J.1
Henderson, T.M.2
Scuseria, G.E.3
-
20
-
-
0031590109
-
-
CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6
-
T. Leininger, H. Stoll, H. J. Werner, and A. Savin, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(97)00758-6 275, 151 (1997).
-
(1997)
Chem. Phys. Lett.
, vol.275
, pp. 151
-
-
Leininger, T.1
Stoll, H.2
Werner, H.J.3
Savin, A.4
-
21
-
-
84860717886
-
-
1549-9618 10.1021/ct2009363
-
L. Kronik, T. Stein, S. Refaely-Abramson, and R. Baer, J. Chem. Theory Comput. 1549-9618 10.1021/ct2009363 8, 1515 (2012).
-
(2012)
J. Chem. Theory Comput.
, vol.8
, pp. 1515
-
-
Kronik, L.1
Stein, T.2
Refaely-Abramson, S.3
Baer, R.4
-
22
-
-
0001388602
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.53.3764
-
A. Seidl, A. Görling, P. Vogl, J. A. Majewski, and M. Levy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.53.3764 53, 3764 (1996).
-
(1996)
Phys. Rev. B
, vol.53
, pp. 3764
-
-
Seidl, A.1
Görling, A.2
Vogl, P.3
Majewski, J.A.4
Levy, M.5
-
23
-
-
78650473599
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.105.266802
-
T. Stein, H. Eisenberg, L. Kronik, and R. Baer, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.105.266802 105, 266802 (2010).
-
(2010)
Phys. Rev. Lett.
, vol.105
, pp. 266802
-
-
Stein, T.1
Eisenberg, H.2
Kronik, L.3
Baer, R.4
-
25
-
-
84870421422
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405
-
S. Refaely-Abramson, S. Sharifzadeh, N. Govind, J. Autschbach, J. B. Neaton, R. Baer, and L. Kronik, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.109.226405 109, 226405 (2012).
-
(2012)
Phys. Rev. Lett.
, vol.109
, pp. 226405
-
-
Refaely-Abramson, S.1
Sharifzadeh, S.2
Govind, N.3
Autschbach, J.4
Neaton, J.B.5
Baer, R.6
Kronik, L.7
-
26
-
-
84887288233
-
-
This approach has since been used succesfully for HOMO-LUMO gap predictions by several groups. See, e.g.
-
This approach has since been used succesfully for HOMO-LUMO gap predictions by several groups. See, e.g., C. Risko and J.-L. Brédas, Top. Curr. Chem. (2013), doi: 10.1007/128-2013-459;
-
(2013)
Top. Curr. Chem.
-
-
Risko, C.1
Brédas, J.-L.2
-
28
-
-
82555188423
-
-
JCPSA6 0021-9606 10.1063/1.3663856
-
T. Körzdörfer, J. S. Sears, C. Sutton, and J.-L. Brédas, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3663856 135, 204107 (2011);
-
(2011)
J. Chem. Phys.
, vol.135
, pp. 204107
-
-
Körzdörfer, T.1
Sears, J.S.2
Sutton, C.3
Brédas, J.-L.4
-
29
-
-
84856513065
-
-
JPCAFH 1089-5639 10.1021/jp208316t
-
H. Phillips, S. Zheng, A. Hyla, R. Laine, T. Goodson, E. Geva, and B. D. Dunietz, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp208316t 116, 1137 (2012);
-
(2012)
J. Phys. Chem. A
, vol.116
, pp. 1137
-
-
Phillips, H.1
Zheng, S.2
Hyla, A.3
Laine, R.4
Goodson, T.5
Geva, E.6
Dunietz, B.D.7
-
31
-
-
0001132752
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691
-
J. P. Perdew, R. G. Parr, M. Levy, and J. J. L. Balduz, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49.1691 49, 1691 (1982);
-
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
-
-
Perdew, J.P.1
Parr, R.G.2
Levy, M.3
Balduz, J.J.L.4
-
32
-
-
0000724274
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.31.3231
-
C. O. Almbladh and U. von Barth, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.31.3231 31, 3231 (1985);
-
(1985)
Phys. Rev. B
, vol.31
, pp. 3231
-
-
Almbladh, C.O.1
Von Barth, U.2
-
33
-
-
0000812676
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.56.16021
-
J. P. Perdew and M. Levy, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.56.16021 56, 16021 (1997);
-
(1997)
Phys. Rev. B
, vol.56
, pp. 16021
-
-
Perdew, J.P.1
Levy, M.2
-
34
-
-
24544463188
-
-
1050-2947 10.1103/PhysRevA.30.2745
-
M. Levy, J. P. Perdew, and V. Sahni, Phys. Rev. A 1050-2947 10.1103/PhysRevA.30.2745 30, 2745 (1984).
-
(1984)
Phys. Rev. A
, vol.30
, pp. 2745
-
-
Levy, M.1
Perdew, J.P.2
Sahni, V.3
-
37
-
-
79953777380
-
-
Experimental values are taken from the following: (a) Benzene IP data from, JPCAFH 1089-5639 10.1021/jp1098574
-
Experimental values are taken from the following: (a) Benzene IP data from S-Y. Liu, K. Alnama, J. Matusomoto, K. Nishizawa, H. Kohguchi, Y-P. Lee, and T. Suzuki, J. Phys. Chem. A JPCAFH 1089-5639 10.1021/jp1098574 115, 2953 (2011).
-
(2011)
J. Phys. Chem. A
, vol.115
, pp. 2953
-
-
Liu, S.-Y.1
Alnama, K.2
Matusomoto, J.3
Nishizawa, K.4
Kohguchi, H.5
Lee, Y.-P.6
Suzuki, T.7
-
38
-
-
4043076618
-
-
(b) Pentacene IP data from, PRLTAO 0031-9007 10.1103/PhysRevLett.89. 275503
-
(b) Pentacene IP data from V. Coropceanu, M. Malagoli, D. A. da Silva Filho, N. E. Gruhn, T. G. Bill, and J.-L. Brédas, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.89.275503 89, 275503 (2002);
-
(2002)
Phys. Rev. Lett.
, vol.89
, pp. 275503
-
-
Coropceanu, V.1
Malagoli, M.2
Da Silva Filho, D.A.3
Gruhn, N.E.4
Bill, T.G.5
Brédas, J.-L.6
-
39
-
-
0000837076
-
-
EA data from, 10.1021/ja00070a030
-
EA data from L. Crocker, T. Wang, and P. Kebarle, J. Am. Chem. Soc. 10.1021/ja00070a030 115, 7818 (1993);
-
(1993)
J. Am. Chem. Soc.
, vol.115
, pp. 7818
-
-
Crocker, L.1
Wang, T.2
Kebarle, P.3
-
41
-
-
84884526425
-
-
60 data from the National Institute of Standards and Technology web book at
-
60 data from the National Institute of Standards and Technology web book at http://webbook.nist.gov.
-
-
-
-
42
-
-
84870412622
-
-
10.1140/epjb/e2012-30206-0
-
S. Sharifzadeh, I. Tamblyn, P. Doak, P. T. Darancet, and J. B. Neaton, Eur. Phys. J. B 10.1140/epjb/e2012-30206-0 85, 323 (2012).
-
(2012)
Eur. Phys. J. B
, vol.85
, pp. 323
-
-
Sharifzadeh, S.1
Tamblyn, I.2
Doak, P.3
Darancet, P.T.4
Neaton, J.B.5
-
44
-
-
0001475454
-
-
JCPSA6 0021-9606 10.1063/1.478522
-
C. Adamo and V. Barone, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.478522 110, 6158 (1999).
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 6158
-
-
Adamo, C.1
Barone, V.2
-
46
-
-
33845518500
-
Influence of the exchange screening parameter on the performance of screened hybrid functionals
-
DOI 10.1063/1.2404663
-
A. V. Krukau, O. V. Vydrov, A. F. Izmaylov, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2404663 125, 224106 (2006). (Pubitemid 44927407)
-
(2006)
Journal of Chemical Physics
, vol.125
, Issue.22
, pp. 224106
-
-
Krukau, A.V.1
Vydrov, O.A.2
Izmaylov, A.F.3
Scuseria, G.E.4
-
47
-
-
84884528421
-
-
See Supplemental Material at http://link.aps.org/supplemental/10.1103/ PhysRevB.88.081204 for full DFT and GW computational details, and for tabled results.
-
-
-
-
48
-
-
33748216066
-
-
Articles referred to in the Supplemental Material but not in the main text are:, 10.1002/anie.199206401
-
Articles referred to in the Supplemental Material but not in the main text are: H. B. Bürgi, Angew. Chem. Int. Ed. 10.1002/anie.199206401 31, 640 (1992);
-
(1992)
Angew. Chem. Int. Ed.
, vol.31
, pp. 640
-
-
Bürgi, H.B.1
-
49
-
-
0011236321
-
-
10.1103/PhysRevB.59.1758
-
G. Kresse and D. Joubert, Phys. Rev. B 10.1103/PhysRevB.59.1758 59, 1758 (1999);
-
(1999)
Phys. Rev. B
, vol.59
, pp. 1758
-
-
Kresse, G.1
Joubert, D.2
-
51
-
-
0030190741
-
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
-
DOI 10.1016/0927-0256(96)00008-0, PII S0927025696000080
-
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 10.1016/0927-0256(96)00008-0 6, 15 (1996); (Pubitemid 126412269)
-
(1996)
Computational Materials Science
, vol.6
, Issue.1
, pp. 15-50
-
-
Kresse, G.1
Furthmuller, J.2
-
53
-
-
70349568754
-
-
10.1088/0953-8984/21/39/395502
-
G. Paolo, J. Phys.: Condens. Matter 10.1088/0953-8984/21/39/395502 21, 395502 (2009);
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 395502
-
-
Paolo, G.1
-
54
-
-
84857703319
-
-
10.1016/j.cpc.2011.12.006
-
J. Deslippe, G. Samsonidze, D. A. Strubbe, M. Jain, M. L. Cohen, and S. G. Louie, Comp. Phys. Comm. 10.1016/j.cpc.2011.12.006 183, 1269 (2012);
-
(2012)
Comp. Phys. Comm.
, vol.183
, pp. 1269
-
-
Deslippe, J.1
Samsonidze, G.2
Strubbe, D.A.3
Jain, M.4
Cohen, M.L.5
Louie, S.G.6
-
55
-
-
33746614482
-
-
10.1063/1.456153
-
T. H. Dunning, J. Chem. Phys. 10.1063/1.456153 90, 1007 (1989);
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning, T.H.1
-
57
-
-
84884508751
-
-
Gaussian Inc. Wallingford CT
-
M. J. Frisch, Gaussian Inc. Wallingford CT, 2009;
-
(2009)
-
-
Frisch, M.J.1
-
58
-
-
84877056268
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.87.165124
-
J. Deslippe, G. Samsonidze, M. Jain, M. L. Cohen, and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.165124 87, 165124 (2013);
-
(2013)
Phys. Rev. B
, vol.87
, pp. 165124
-
-
Deslippe, J.1
Samsonidze, G.2
Jain, M.3
Cohen, M.L.4
Louie, S.G.5
-
59
-
-
34548736472
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.76.115109
-
F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.76.115109 76, 115109 (2007);
-
(2007)
Phys. Rev. B
, vol.76
, pp. 115109
-
-
Fuchs, F.1
Furthmüller, J.2
Bechstedt, F.3
Shishkin, M.4
Kresse, G.5
-
61
-
-
37249050372
-
Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections
-
DOI 10.1103/PhysRevLett.99.246403
-
M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.99.246403 99, 246403 (2007); (Pubitemid 350276636)
-
(2007)
Physical Review Letters
, vol.99
, Issue.24
, pp. 246403
-
-
Shishkin, M.1
Marsman, M.2
Kresse, G.3
-
62
-
-
78149271321
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.82.155206
-
T. Körzdörfer and S. Kümmel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.82.155206 82, 155206 (2010);
-
(2010)
Phys. Rev. B
, vol.82
, pp. 155206
-
-
Körzdörfer, T.1
Kümmel, S.2
-
63
-
-
77950142475
-
-
10.1021/ct900410j
-
N. Marom, A. Tkatchenko, M. Scheffler, and L. Kronik, J. Chem. Theory Comput. 10.1021/ct900410j 6, 81 (2010).
-
(2010)
J. Chem. Theory Comput.
, vol.6
, pp. 81
-
-
Marom, N.1
Tkatchenko, A.2
Scheffler, M.3
Kronik, L.4
-
64
-
-
43049103439
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.77.161306
-
N. Sai, M. L. Tiago, J. R. Chelikowsky, and F. A. Reboredo, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.77.161306 77, 161306 (2008);
-
(2008)
Phys. Rev. B
, vol.77
, pp. 161306
-
-
Sai, N.1
Tiago, M.L.2
Chelikowsky, J.R.3
Reboredo, F.A.4
-
65
-
-
72649096413
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.80.161204
-
A. Makmal, R. Armiento, E. Engel, L. Kronik, and S. Kümmel, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.161204 80, 161204 (2009);
-
(2009)
Phys. Rev. B
, vol.80
, pp. 161204
-
-
Makmal, A.1
Armiento, R.2
Engel, E.3
Kronik, L.4
Kümmel, S.5
-
66
-
-
80054888071
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404
-
G. Samsonidze, M. Jain, J. Deslippe, M. L. Cohen, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.186404 107, 186404 (2011);
-
(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
-
67
-
-
79961082947
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.115103
-
X. Blase, C. Attaccalite, and V. Olevano, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.115103 83, 115103 (2011);
-
(2011)
Phys. Rev. B
, vol.83
, pp. 115103
-
-
Blase, X.1
Attaccalite, C.2
Olevano, V.3
-
68
-
-
80555154301
-
-
APPLAB 0003-6951 10.1063/1.3655352
-
X. Blase and C. Attaccalite, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3655352 99, 171909 (2011).
-
(2011)
Appl. Phys. Lett.
, vol.99
, pp. 171909
-
-
Blase, X.1
Attaccalite, C.2
-
69
-
-
81555214670
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806
-
M. Jain, J. R. Chelikowsky, and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.107.216806 107, 216806 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.107
, pp. 216806
-
-
Jain, M.1
Chelikowsky, J.R.2
Louie, S.G.3
-
70
-
-
55649118725
-
-
CHPLBC 0009-2614 10.1016/j.cplett.2008.10.012
-
T. Shimazaki and Y. Asai, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2008.10.012 466, 91 (2008).
-
(2008)
Chem. Phys. Lett.
, vol.466
, pp. 91
-
-
Shimazaki, T.1
Asai, Y.2
-
71
-
-
25544479230
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.34.5390
-
M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
-
(1986)
Phys. Rev. B
, vol.34
, pp. 5390
-
-
Hybertsen, M.S.1
Louie, S.G.2
-
72
-
-
84869047052
-
-
For the benzene crystal, the SRSH HOMO-4 band exhibits larger deviation from GW. This overestimation of the orbital energy is inherited from a similar deviation in the gas phase molecule [, 10.1103/PhysRevB.86.205110
-
For the benzene crystal, the SRSH HOMO-4 band exhibits larger deviation from GW. This overestimation of the orbital energy is inherited from a similar deviation in the gas phase molecule [T. Körzdöfer, R. M. Parrish, N. Marom, J. S. Sears, C. D. Sherrill, and J.-L. Brédas, Phys. Rev. B 10.1103/PhysRevB.86.205110 86, 205110 (2012)].
-
(2012)
Phys. Rev. B
, vol.86
, pp. 205110
-
-
Körzdöfer, T.1
Parrish, R.M.2
Marom, N.3
Sears, J.S.4
Sherrill, C.D.5
Brédas, J.-L.6
-
73
-
-
84884516142
-
-
We attribute this to nonlocal dynamic correlation effects not accounted for by RSH [(unpublished)].
-
We attribute this to nonlocal dynamic correlation effects not accounted for by RSH [D. A. Egger (unpublished)].
-
-
-
Egger, D.A.1
-
74
-
-
73449099651
-
-
JCPSA6 0021-9606 10.1063/1.3269030
-
U. Salzner and R. Baer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3269030 131, 231101 (2009).
-
(2009)
J. Chem. Phys.
, vol.131
, pp. 231101
-
-
Salzner, U.1
Baer, R.2
-
75
-
-
3343011193
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884
-
J. P. Perdew and M. Levy, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1884 51, 1884 (1983);
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1884
-
-
Perdew, J.P.1
Levy, M.2
-
76
-
-
4243209020
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888
-
L. J. Sham and M. Schlüter, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.51.1888 51, 1888 (1983).
-
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1888
-
-
Sham, L.J.1
Schlüter, M.2
-
77
-
-
44349094803
-
Generalized gradient approximation model exchange holes for range-separated hybrids
-
DOI 10.1063/1.2921797
-
T. M. Henderson, B. G. Janesko, and G. E. Scuseria, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2921797 128, 194105 (2008). (Pubitemid 351733967)
-
(2008)
Journal of Chemical Physics
, vol.128
, Issue.19
, pp. 194105
-
-
Henderson, T.M.1
Janesko, B.G.2
Scuseria, G.E.3
-
78
-
-
34547672934
-
Range separated hybrid density functional with long-range Hartree-Fock exchange applied to solids
-
DOI 10.1063/1.2759209
-
I. C. Gerber, J. G. Ángyán, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2759209 127, 054101 (2007). (Pubitemid 47222473)
-
(2007)
Journal of Chemical Physics
, vol.127
, Issue.5
, pp. 054101
-
-
Gerber, I.C.1
Angyan, J.G.2
Marsman, M.3
Kresse, G.4
-
79
-
-
79551608206
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.83.035119
-
M. A. L. Marques, J. Vidal, M. J. T. Oliveira, L. Reining, and S. Botti, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.035119 83, 035119 (2011).
-
(2011)
Phys. Rev. B
, vol.83
, pp. 035119
-
-
Marques, M.A.L.1
Vidal, J.2
Oliveira, M.J.T.3
Reining, L.4
Botti, S.5
-
80
-
-
79960633366
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.106.226403
-
N. Sai, P. F. Barbara, and K. Leung, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.226403 106, 226403 (2011).
-
(2011)
Phys. Rev. Lett.
, vol.106
, pp. 226403
-
-
Sai, N.1
Barbara, P.F.2
Leung, K.3
-
83
-
-
73449105349
-
-
ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321
-
R. Baer, E. Livshits, and U. Salzner, Annu. Rev. Phys. Chem. ARPLAP 0066-426X 10.1146/annurev.physchem.012809.103321 61, 85 (2010).
-
(2010)
Annu. Rev. Phys. Chem.
, vol.61
, pp. 85
-
-
Baer, R.1
Livshits, E.2
Salzner, U.3
-
84
-
-
0037141315
-
-
PRLTAO 0031-9007 10.1103/PhysRevLett.88.206403
-
A. Ruini, M. J. Caldas, G. Bussi, and E. Molinari, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.88.206403 88, 206403 (2002).
-
(2002)
Phys. Rev. Lett.
, vol.88
, pp. 206403
-
-
Ruini, A.1
Caldas, M.J.2
Bussi, G.3
Molinari, E.4
-
85
-
-
57849151598
-
-
1616-301X 10.1002/adfm.200800876
-
L. Romaner, G. Heimel, C. Ambrosch-Draxl, and E. Zojer, Adv. Funct. Mater. 1616-301X 10.1002/adfm.200800876 18, 3999 (2008);
-
(2008)
Adv. Funct. Mater.
, vol.18
, pp. 3999
-
-
Romaner, L.1
Heimel, G.2
Ambrosch-Draxl, C.3
Zojer, E.4
-
86
-
-
80052982385
-
-
10.1002/adfm.201190078
-
L. Romaner, G. Heimel, C. Ambrosch-Draxl, and E. Zojer, Adv. Funct. Mater. 10.1002/adfm.201190078 21, 3406 (E) (2011).
-
(2011)
Adv. Funct. Mater.
, vol.21
, pp. 3406
-
-
Romaner, L.1
Heimel, G.2
Ambrosch-Draxl, C.3
Zojer, E.4
-
88
-
-
84874545256
-
-
PRBMDO 1098-0121 10.1103/PhysRevB.87.060104
-
B. Schatschneider, J.-J. Liang, A. M. Reilly, N. Marom, G.-X. Zhang, and A. Tkatchenko, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.060104 87, 060104 (2013).
-
(2013)
Phys. Rev. B
, vol.87
, pp. 060104
-
-
Schatschneider, B.1
Liang, J.-J.2
Reilly, A.M.3
Marom, N.4
Zhang, G.-X.5
Tkatchenko, A.6
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