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
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
  • [31] Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
    Dreuw, A
    Weisman, JL
    Head-Gordon, M
    JOURNAL OF CHEMICAL PHYSICS, 2003, 119 (06): : 2943 - 2946
  • [32] Photovoltaic response promoted via intramolecular charge transfer in triphenylpyridine core with small acceptors: A DFT/TD-DFT study
    Asghar, Muhammad Adnan
    Jabbar, Aiman
    Nadeem, Sehar
    Shafiq, Iqra
    Tahir, Nayab
    Alrashidi, Khalid Abdullah
    MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING, 2025, 186
  • [33] Charge transfer processes in long-range DNA sequences
    Sim, Eunji
    Kim, Heeyoung
    Lee, Ji Hye
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2010, 240
  • [34] Photoinduced Long-Range Charge Transfer in Polyelectrolyte Multilayers
    Tang, Fu
    Cui, Qianling
    Wu, Feipeng
    Li, Lidong
    Moehwald, Helmuth
    JOURNAL OF PHOTOPOLYMER SCIENCE AND TECHNOLOGY, 2008, 21 (06) : 729 - 731
  • [35] SPINODAL DECOMPOSITION IN A LONG-RANGE EXCHANGE MODEL
    HAYAKAWA, H
    KOGA, T
    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1990, 59 (10) : 3542 - 3552
  • [36] Dye Regeneration Kinetics in Dye-Sensitized Solar Cell: Long-Range Charge-Transfer Effects
    Ansari-Rad, Mehdi
    JOURNAL OF PHYSICAL CHEMISTRY C, 2016, 120 (16): : 9000 - 9006
  • [37] Charge transfer or biradicaloid character: assessing TD-DFT and SAC-CI for squarylium dye derivatives
    Chaitanya, Krishna G.
    Puyad, Avinash L.
    Bhanuprakash, K.
    RSC ADVANCES, 2015, 5 (24) : 18813 - 18821
  • [38] The synthesis, spectroscopic characterization, DFT/TD-DFT/PCM calculations of the molecular structure and NBO of the novel charge-transfer complexes of pyrazine Schiff base derivatives with aromatic nitro compounds
    Issa, Yousry M.
    Abdel-Latif, Samir A.
    El-Ansary, Aida L.
    Hassib, Hekmat B.
    NEW JOURNAL OF CHEMISTRY, 2021, 45 (03) : 1482 - 1499
  • [39] DFT and TD-DFT Computation of Charge Transfer Complex between o-phenylenediamine and 3,5-dinitrosalicylic acid
    Afroz, Ziya
    Alam, Mohammad Jane
    Zulkarnain
    Faizan, Mohd.
    Ahmad, Afaq
    Ahmad, Shabbir
    DAE SOLID STATE PHYSICS SYMPOSIUM 2015, 2016, 1731
  • [40] ON THE INITIAL CHARGE SEPARATION IN BACTERIAL REACTION CENTERS - LONG-RANGE ELECTRON-TRANSFER VIA AN EXCITON CHARGE-TRANSFER (ECT) COUPLING MECHANISM
    SCHERER, POJ
    FISCHER, SF
    CHEMICAL PHYSICS LETTERS, 1987, 141 (03) : 179 - 185