-
1
-
-
84959186380
-
-
10.1017/S0305004100016108 0008-1981
-
P. A. M. Dirac, Proc. Camb. Philos. Soc. 26, 376 (1930). 10.1017/S0305004100016108 0008-1981
-
(1930)
Proc. Camb. Philos. Soc.
, vol.26
, pp. 376
-
-
Dirac, P.A.M.1
-
2
-
-
36149024056
-
-
0034-6861. 10.1103/RevModPhys.36.844
-
A. D. McLachlan and M. A. Ball, Rev. Mod. Phys. 0034-6861 36, 844 (1964). 10.1103/RevModPhys.36.844
-
(1964)
Rev. Mod. Phys.
, vol.36
, pp. 844
-
-
McLachlan, A.D.1
Ball, M.A.2
-
3
-
-
0012597289
-
-
0031-9007 10.1103/PhysRevLett.52.997
-
E. Runge and E. K. U. Gross, Phys. Rev. Lett. 0031-9007 52, 997 (1984) 10.1103/PhysRevLett.52.997;
-
(1984)
Phys. Rev. Lett.
, vol.52
, pp. 997
-
-
Runge, E.1
Gross, E.K.U.2
-
4
-
-
1542595937
-
-
0065-3276 10.1016/S0065-3276(08)60600-0
-
E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 0065-3276 21, 255 (1990) 10.1016/S0065-3276(08)60600-0;
-
(1990)
Adv. Quantum Chem.
, vol.21
, pp. 255
-
-
Gross, E.K.U.1
Kohn, W.2
-
5
-
-
15444370709
-
-
edited by, C. Fiolhais, F. Nogueira, and, M. A. L. Marques, (Springer, New York) 10.1007/3-540-37072-2-4
-
M. A. L. Marques and E. K. U. Gross, in A Primer in Density Functional Theory, edited by, C. Fiolhais, F. Nogueira, and, M. A. L. Marques, (Springer, New York, 2003), p. 144. 10.1007/3-540-37072-2-4
-
(2003)
A Primer in Density Functional Theory
, pp. 144
-
-
Marques, M.A.L.1
Gross, E.K.U.2
-
6
-
-
0001157659
-
-
edited by D. P. Chong (World Scientific, Singapore)
-
M. E. Casida, in Recent Advances in Density Functional Methods, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Vol. 1, p. 155.
-
(1995)
Recent Advances in Density Functional Methods
, vol.1
, pp. 155
-
-
Casida, M.E.1
-
8
-
-
0032533083
-
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
-
DOI 10.1063/1.477483, PII S0021960698306431
-
R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 0021-9606 109, 8218 (1998). 10.1063/1.477483 (Pubitemid 128672179)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.19
, pp. 8218-8224
-
-
Stratmann, R.E.1
Scuseria, G.E.2
Frisch, M.J.3
-
11
-
-
0000331904
-
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
-
DOI 10.1063/1.477762, PII S0021960698302470
-
S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 0021-9606 109, 10644 (1998). 10.1063/1.477762 (Pubitemid 128675113)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.24
, pp. 10644-10656
-
-
Van Gisbergen, S.J.A.1
Snijders, J.G.2
Baerends, E.J.3
-
12
-
-
0000707347
-
-
0163-1829. 10.1103/PhysRevB.59.2579
-
O. Sugino and Y. Miyamoto, Phys. Rev. B 0163-1829 59, 2579 (1999). 10.1103/PhysRevB.59.2579
-
(1999)
Phys. Rev. B
, vol.59
, pp. 2579
-
-
Sugino, O.1
Miyamoto, Y.2
-
13
-
-
33749169856
-
Modified linear response for time-dependent density-functional theory: Application to Rydberg and charge-transfer excitations
-
DOI 10.1103/PhysRevA.74.032508
-
C. Hu, O. Sugino, and Y. Miyamoto, Phys. Rev. A 1050-2947 74, 032508 (2006). 10.1103/PhysRevA.74.032508 (Pubitemid 44477059)
-
(2006)
Physical Review A - Atomic, Molecular, and Optical Physics
, vol.74
, Issue.3
, pp. 032508
-
-
Hu, C.1
Sugino, O.2
Miyamoto, Y.3
-
16
-
-
33645398107
-
-
0163-1829. 10.1103/PhysRevB.73.094204
-
I. Tavernelli, Phys. Rev. B 0163-1829 73, 094204 (2006). 10.1103/PhysRevB.73.094204
-
(2006)
Phys. Rev. B
, vol.73
, pp. 094204
-
-
Tavernelli, I.1
-
17
-
-
0001456831
-
-
0163-1829. 10.1103/PhysRevB.54.4484
-
K. Yabana and G. F. Bertsch, Phys. Rev. B 0163-1829 54, 4484 (1996). 10.1103/PhysRevB.54.4484
-
(1996)
Phys. Rev. B
, vol.54
, pp. 4484
-
-
Yabana, K.1
Bertsch, G.F.2
-
18
-
-
0002805577
-
-
0020-7608. 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2- K
-
K. Yabana and G. F. Bertsch, Int. J. Quantum Chem. 0020-7608 75, 55 (1999). 10.1002/(SICI)1097-461X(1999)75:1<55::AID-QUA6>3.0.CO;2-K
-
(1999)
Int. J. Quantum Chem.
, vol.75
, pp. 55
-
-
Yabana, K.1
Bertsch, G.F.2
-
19
-
-
33646145933
-
-
0370-1972. 10.1002/pssb.200642005
-
K. Yabana, T. Nakatsukasa, J. -I. Iwata, and G. F. Bertsch, Phys. Status Solidi B 0370-1972 243, 1121 (2006). 10.1002/pssb.200642005
-
(2006)
Phys. Status Solidi B
, vol.243
, pp. 1121
-
-
Yabana, K.1
Nakatsukasa, T.2
Iwata, J.-I.3
Bertsch, G.F.4
-
21
-
-
0037351976
-
-
0010-4655. 10.1016/S0010-4655(02)00686-0
-
M. A. L. Marques, A. Castro, G. F. Bertsch, and A. Rubio, Comput. Phys. Commun. 0010-4655 151, 60 (2003). 10.1016/S0010-4655(02)00686-0
-
(2003)
Comput. Phys. Commun.
, vol.151
, pp. 60
-
-
Marques, M.A.L.1
Castro, A.2
Bertsch, G.F.3
Rubio, A.4
-
23
-
-
0035249191
-
Method for ab initio nonlinear electron-density evolution
-
DOI 10.1063/1.1342761
-
R. Baer and R. Gould, J. Chem. Phys. 0021-9606 114, 3385 (2001). 10.1063/1.1342761 (Pubitemid 32253349)
-
(2001)
Journal of Chemical Physics
, vol.114
, Issue.8
, pp. 3385-3392
-
-
Baer, R.1
Gould, R.2
-
24
-
-
10844278993
-
Real-time linear response for time-dependent density-functional theory
-
DOI 10.1063/1.1808412
-
R. Baer and D. Neuhauser, J. Chem. Phys. 0021-9606 121, 9803 (2004). 10.1063/1.1808412 (Pubitemid 40001634)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.20
, pp. 9803-9807
-
-
Baer, R.1
Neuhauser, D.2
-
25
-
-
21044434215
-
Time-dependent density functional theory for nonadiabatic processes
-
DOI 10.1560/N7N9-J2AU-5TB9-5FRL
-
R. Baer, Y. Kurzwell, and L. S. Cederbaum, Isr. J. Chem. 0021-2148 45, 161 (2005). 10.1560/N7N9-J2AU-5TB9-5FRL (Pubitemid 40874761)
-
(2005)
Israel Journal of Chemistry
, vol.45
, Issue.1-2
, pp. 161-170
-
-
Baer, R.1
Kurzweil, Y.2
Cederbaum, L.S.3
-
27
-
-
17744363094
-
Dynamic evolution of Kohn-Sham electron density in the real-time domain with finite basis expansion
-
DOI 10.1002/cphc.200400381
-
A. Hu and T. K. Woo, ChemPhysChem 1439-4235 6, 655 (2005). 10.1002/cphc.200400381 (Pubitemid 40579968)
-
(2005)
ChemPhysChem
, vol.6
, Issue.4
, pp. 655-662
-
-
Hu, A.1
Woo, T.K.2
-
28
-
-
49349109657
-
-
0021-9606. 10.1063/1.2960628
-
S. Meng and E. Kaxiras, J. Chem. Phys. 0021-9606 129, 054110 (2008). 10.1063/1.2960628
-
(2008)
J. Chem. Phys.
, vol.129
, pp. 054110
-
-
Meng, S.1
Kaxiras, E.2
-
30
-
-
0345447182
-
-
0163-1829. 10.1103/PhysRevB.68.153105
-
C. Y. Yam, S. Yokojima, and G. H. Chen, Phys. Rev. B 0163-1829 68, 153105 (2003). 10.1103/PhysRevB.68.153105
-
(2003)
Phys. Rev. B
, vol.68
, pp. 153105
-
-
Yam, C.Y.1
Yokojima, S.2
Chen, G.H.3
-
31
-
-
34047263781
-
Density matrix based time-dependent density functional theory and the solution of its linear response in real time domain
-
DOI 10.1063/1.2715549
-
F. Wang, C. Y. Yam, G. H. Chen, and K. Fan, J. Chem. Phys. 0021-9606 126, 134104 (2007). 10.1063/1.2715549 (Pubitemid 46550224)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.13
, pp. 134104
-
-
Wang, F.1
Yam, C.Y.2
Chen, G.3
Fan, K.4
-
32
-
-
37549068853
-
-
0021-9606. 10.1063/1.2805396
-
J. Sun, J. Song, Y. Zhao, and W. Z. Liang, J. Chem. Phys. 0021-9606 127, 234107 (2007). 10.1063/1.2805396
-
(2007)
J. Chem. Phys.
, vol.127
, pp. 234107
-
-
Sun, J.1
Song, J.2
Zhao, Y.3
Liang, W.Z.4
-
33
-
-
34547367510
-
Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability
-
DOI 10.1063/1.2746034
-
F. Wang, C. Y. Yam, and G. H. Chen, J. Chem. Phys. 0021-9606 126, 244102 (2007). 10.1063/1.2746034 (Pubitemid 47141398)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.24
, pp. 244102
-
-
Wang, F.1
Yam, C.Y.2
Chen, G.3
-
34
-
-
33749984690
-
Simulating molecular conductance using real-time density functional theory
-
DOI 10.1103/PhysRevB.74.155112
-
C. L. Cheng, J. S. Evans, and T. V. Voorhis, Phys. Rev. B 0163-1829 74, 155112 (2006). 10.1103/PhysRevB.74.155112 (Pubitemid 44571998)
-
(2006)
Physical Review B - Condensed Matter and Materials Physics
, vol.74
, Issue.15
, pp. 155112
-
-
Cheng, C.-L.1
Evans, J.S.2
Van Voorhis, T.3
-
35
-
-
34347327174
-
-
0163-1829. 10.1103/PhysRevB.75.195127
-
X. Zheng, F. Wang, C. Y. Yam, Y. Mo, and G. H. Chen, Phys. Rev. B 0163-1829 75, 195127 (2007). 10.1103/PhysRevB.75.195127
-
(2007)
Phys. Rev. B
, vol.75
, pp. 195127
-
-
Zheng, X.1
Wang, F.2
Yam, C.Y.3
Mo, Y.4
Chen, G.H.5
-
36
-
-
58149248051
-
-
0957-4484. 10.1088/0957-4484/19/49/495203
-
C. Y. Yam, Y. Mo, F. Wang, X. Li, G. H. Chen, X. Zheng, Y. Matsuda, J. Tahir-Kheli, and W. A. Goddard III, Nanotechnology 0957-4484 19, 495203 (2008). 10.1088/0957-4484/19/49/495203
-
(2008)
Nanotechnology
, vol.19
, pp. 495203
-
-
Yam, C.Y.1
Mo, Y.2
Wang, F.3
Li, X.4
Chen, G.H.5
Zheng, X.6
Matsuda, Y.7
Tahir-Kheli, J.8
Goddard Iii, W.A.9
-
37
-
-
55649102335
-
-
1932-7447. 10.1021/jp802007h
-
Z. Guo, W. Z. Liang, Y. Zhao, and G. H. Chen, J. Phys. Chem. C 1932-7447 112, 16655 (2008). 10.1021/jp802007h
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 16655
-
-
Guo, Z.1
Liang, W.Z.2
Zhao, Y.3
Chen, G.H.4
-
38
-
-
12744262870
-
A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields
-
DOI 10.1039/b415849k
-
X. Li, S. M. Smith, A. N. Markevitch, D. A. Romanov, R. J. Levis, and H. B. Schlegel, Phys. Chem. Chem. Phys. 1463-9076 7, 233 (2005). 10.1039/b415849k (Pubitemid 40159885)
-
(2005)
Physical Chemistry Chemical Physics
, vol.7
, Issue.2
, pp. 233-239
-
-
Li, X.1
Smith, S.M.2
Markevitch, A.N.3
Romanov, D.A.4
Levis, R.J.5
Schlegel, H.B.6
-
39
-
-
26444583429
-
Ab initio Ehrenfest dynamics
-
DOI 10.1063/1.2008258, 084106
-
X. Li, J. C. Tully, H. B. Schlegel, and M. J. Frisch, J. Chem. Phys. 0021-9606 123, 084106 (2005). 10.1063/1.2008258 (Pubitemid 41417644)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.8
, pp. 1-7
-
-
Li, X.1
Tully, J.C.2
Schlegel, H.B.3
Frisch, M.J.4
-
40
-
-
34147181509
-
Time-dependent density functional theory Ehrenfest dynamics: Collisions between atomic oxygen and graphite clusters
-
DOI 10.1063/1.2713391
-
C. M. Isborn, X. Li, and J. C. Tully, J. Chem. Phys. 0021-9606 126, 134307 (2007). 10.1063/1.2713391 (Pubitemid 46553690)
-
(2007)
Journal of Chemical Physics
, vol.126
, Issue.13
, pp. 134307
-
-
Isborn, C.M.1
Li, X.2
Tully, J.C.3
-
41
-
-
11144343821
-
3
-
DOI 10.1063/1.1814978, 6
-
Y. Yamauchi, H. Nakai, and Y. Okada, J. Chem. Phys. 0021-9606 121, 11098 (2004). 10.1063/1.1814978 (Pubitemid 40020647)
-
(2004)
Journal of Chemical Physics
, vol.121
, Issue.22
, pp. 11098-11103
-
-
Yamauchi, Y.1
Nakai, H.2
Okada, Y.3
-
42
-
-
16244401931
-
6
-
DOI 10.1002/jcc.20183
-
M. Tamaoki, Y. Yamauchi, and H. Nakai, J. Comput. Chem. 0192-8651 26, 436 (2005). 10.1002/jcc.20183 (Pubitemid 40449454)
-
(2005)
Journal of Computational Chemistry
, vol.26
, Issue.5
, pp. 436-442
-
-
Tamaoki, M.1
Yamauchi, Y.2
Nakai, H.3
-
43
-
-
23744432327
-
Hybrid approach for ab initio molecular dynamics simulation combining energy density analysis and short-time Fourier transform: Energy transfer spectrogram
-
DOI 10.1063/1.1940635, 034101
-
Y. Yamauchi and H. Nakai, J. Chem. Phys. 0021-9606 123, 034101 (2005). 10.1063/1.1940635 (Pubitemid 41117884)
-
(2005)
Journal of Chemical Physics
, vol.123
, Issue.3
, pp. 1-9
-
-
Yamauchi, Y.1
Nakai, H.2
-
45
-
-
34047240790
-
Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer
-
DOI 10.1021/jp066570o
-
Y. Yamauchi, S. Ozawa, and H. Nakai, J. Phys. Chem. A 1089-5639 111, 2062 (2007). 10.1021/jp066570o (Pubitemid 46543205)
-
(2007)
Journal of Physical Chemistry A
, vol.111
, Issue.11
, pp. 2062-2066
-
-
Yamauchi, Y.1
Ozawa, S.2
Nakai, H.3
-
46
-
-
84893169025
-
-
0192-8651. 10.1002/jcc.540141112
-
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 0192-8651 14, 1347 (1993). 10.1002/jcc.540141112
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 1347
-
-
Schmidt, M.W.1
Baldridge, K.K.2
Boatz, J.A.3
Elbert, S.T.4
Gordon, M.S.5
Jensen, J.J.6
Koseki, S.7
Matsunaga, N.8
Nguyen, K.A.9
Su, S.10
Windus, T.L.11
Dupuis, M.12
Montgomery, J.A.13
-
47
-
-
33746614482
-
-
0021-9606. 10.1063/1.456153
-
T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
-
(1989)
J. Chem. Phys.
, vol.90
, pp. 1007
-
-
Dunning Jr., T.H.1
-
48
-
-
0000189651
-
-
0021-9606. 10.1063/1.464913
-
A. D. Becke, J. Chem. Phys. 0021-9606 98, 5648 (1993). 10.1063/1.464913
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648
-
-
Becke, A.D.1
-
49
-
-
33751157732
-
-
0022-3654. 10.1021/j100096a001
-
P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem. 0022-3654 98, 11623 (1994). 10.1021/j100096a001
-
(1994)
J. Phys. Chem.
, vol.98
, pp. 11623
-
-
Stephens, P.J.1
Devlin, F.J.2
Chabalowski, C.F.3
Frisch, M.J.4
-
50
-
-
1142279256
-
-
0022-3654. 10.1021/j100319a003
-
R. Kosloff, J. Phys. Chem. 0022-3654 92, 2087 (1988). 10.1021/j100319a003
-
(1988)
J. Phys. Chem.
, vol.92
, pp. 2087
-
-
Kosloff, R.1
-
51
-
-
0002600463
-
-
0031-9015. 10.1143/JPSJ.61.3015
-
M. Suzuki, J. Phys. Soc. Jpn. 0031-9015 61, 3015 (1992). 10.1143/JPSJ.61.3015
-
(1992)
J. Phys. Soc. Jpn.
, vol.61
, pp. 3015
-
-
Suzuki, M.1
-
52
-
-
36449004090
-
-
0022-2488. 10.1063/1.530330
-
M. Suzuki and T. Yamauchi, J. Math. Phys. 0022-2488 34, 4892 (1993). 10.1063/1.530330
-
(1993)
J. Math. Phys.
, vol.34
, pp. 4892
-
-
Suzuki, M.1
Yamauchi, T.2
|