Inclusion of long-range exchange in TD-DFT: Towards a quantitative charge-transfer model

被引：0
|
作者：
Dutoi, Anthony D. [1 ]
Dreuw, Andreas [2 ]
Head-Gordon, Martin [1 ,3 ]
机构：
[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA
[2] Goethe Univ Frankfurt, Inst Phys & Theoret Chem, D-6000 Frankfurt, Germany
[3] Univ Calif Berkeley, Lawrence Berkeley Lab, Div Chem Sci, Berkeley, CA 94720 USA
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2006年 / 232卷
关键词：
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
88-COMP
引用
收藏
页码：202 / 202
页数：1
相关论文
共 50 条
  • [41] Probing charge-transfer processes in helium nanodroplets by optically selected mass spectrometry (OSMS): Charge steering by long-range interactions
    Lewis, WK
    Lindsay, CM
    Bemish, RJ
    Miller, RE
    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (19) : 7235 - 7242
  • [42] Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
    Duchemin, I.
    Deutsch, T.
    Blase, X.
    PHYSICAL REVIEW LETTERS, 2012, 109 (15)
  • [43] DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle
    Birke, Ronald L.
    Lombardi, John R.
    NANOMATERIALS, 2021, 11 (06)
  • [44] DFTBaby: A software package for non-adiabatic molecular dynamics simulations based on long-range corrected tight-binding TD-DFT(B)
    Humeniuk, Alexander
    Mitric, Roland
    COMPUTER PHYSICS COMMUNICATIONS, 2017, 221 : 174 - 202
  • [45] EXACT SOLUTION OF A SUPERSYMMETRIC T-J MODEL WITH LONG-RANGE EXCHANGE AND TRANSFER
    KURAMOTO, Y
    YOKOYAMA, H
    PHYSICA C, 1991, 185 : 1557 - 1558
  • [46] Fast long-range charge transfer in quantum dot arrays
    Ban, Yue
    Chen, Xi
    Platero, Gloria
    NANOTECHNOLOGY, 2018, 29 (50)
  • [47] Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
    Wang, Dandan
    Lu, Rui
    Yuan, Minghu
    Chen, Junsheng
    Feng, Liqiang
    Fu, Aiping
    Tian, Fenghui
    Varandas, Antonio J. C.
    Chu, Tianshu
    CHEMICAL PHYSICS LETTERS, 2014, 610 : 179 - 185
  • [48] An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory
    Dreuw, Andreas
    Ploetner, Juergen
    Wormit, Michael
    Head-Gordon, Martin
    Dutoi, Anthony Dean
    ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 2010, 224 (3-4): : 311 - 324
  • [49] Photoinduced coupled twisted intramolecular charge transfer and excited-state proton transfer via intermolecular hydrogen bonding: A DFT/TD-DFT study
    Wang, Dandan
    Lü, Rui
    Yuan, Minghu
    Chen, Junsheng
    Feng, Liqiang
    Fu, Aiping
    Tian, Fenghui
    Varandas, António J.C.
    Chu, Tianshu
    Chemical Physics Letters, 2014, 610-611 : 179 - 185
  • [50] LONG-RANGE SECONDARY COUPLINGS IN X+Z-H(1S) CHARGE-TRANSFER COLLISIONS
    THORSON, WR
    CHOI, JH
    PHYSICAL REVIEW A, 1984, 30 (02): : 743 - 749
12345