Charge-Transfer Excitations and Time-Dependent Density Functional Theory: Problems and Some Proposed Solutions

被引:196
作者
Autschbach, Jochen [1 ]
机构
[1] SUNY Buffalo, Buffalo, NY 14260 USA
基金
美国国家科学基金会;
关键词
charge transfer; density functional calculations; excited states; quantum chemistry; time-resolved spectroscopy;
D O I
10.1002/cphc.200900268
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
[No abstract available]
引用
收藏
页码:1757 / 1760
页数:4
相关论文
共 24 条
[1]  
[Anonymous], 1995, RECENT ADV DENSITY 1
[2]  
[Anonymous], REV COMPUTATIONAL CH
[3]   Insights into current limitations of density functional theory [J].
Cohen, Aron J. ;
Mori-Sanchez, Paula ;
Yang, Weitao .
SCIENCE, 2008, 321 (5890) :792-794
[4]   Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange [J].
Dreuw, A ;
Weisman, JL ;
Head-Gordon, M .
JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06) :2943-2946
[5]   Excitation energies with time-dependent density matrix functional theory: Singlet two-electron systems [J].
Giesbertz, K. J. H. ;
Pernal, K. ;
Gritsenko, O. V. ;
Baerends, E. J. .
JOURNAL OF CHEMICAL PHYSICS, 2009, 130 (11)
[6]   Metal-Bis(helicene) Assemblies Incorporating π-Conjugated Phosphole-Azahelicene Ligands: Impacting Chiroptical Properties by Metal Variation [J].
Graule, Sebastien ;
Rudolph, Mark ;
Vanthuyne, Nicolas ;
Autschbach, Jochen ;
Roussel, Christian ;
Crassous, Jeanne ;
Reau, Regis .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2009, 131 (09) :3183-+
[7]   Double-hybrid density functional theory for excited electronic states of molecules [J].
Grimme, Stefan ;
Neese, Frank .
JOURNAL OF CHEMICAL PHYSICS, 2007, 127 (15)
[8]   Asymptotic correction of the exchange-correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations [J].
Gritsenko, O ;
Baerends, EJ .
JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (02) :655-660
[9]   Local hybrid functionals [J].
Jaramillo, J ;
Scuseria, GE ;
Ernzerhof, M .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (03) :1068-1073
[10]   A well-tempered density functional theory of electrons in molecules [J].
Livshits, Ester ;
Baer, Roi .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2007, 9 (23) :2932-2941