Beyond DFT: Density MATRIX functional theory for ground state and excited state energy surfaces

被引:0
|
作者
Baerends, Evert Jan [1 ,2 ]
机构
[1] Vrije Univ Amsterdam, Dept Chem, NL-1081 HV Amsterdam, Holland, Netherlands
[2] Pohang Univ Sci & Technol, Dept Chem, Pohang 790751, Gyeongbuk, South Korea
关键词
D O I
暂无
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
64-COMP
引用
收藏
页数:1
相关论文
共 50 条
  • [31] Ground and Excited State Dipole Moments of Metformin Hydrochloride using Solvatochromic Effects and Density Functional Theory
    Asemare, Semahegn
    Belay, Abebe
    Kebede, Alemu
    Sherfedin, Umer
    JOURNAL OF FLUORESCENCE, 2024, 34 (03) : 1207 - 1217
  • [32] Ground and Excited State Dipole Moments of Metformin Hydrochloride using Solvatochromic Effects and Density Functional Theory
    Semahegn Asemare
    Abebe Belay
    Alemu Kebede
    Umer Sherfedin
    Journal of Fluorescence, 2024, 34 : 1207 - 1217
  • [33] The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds
    Reta, Daniel
    Ortu, Fabrizio
    Randall, Simon
    Mills, David P.
    Chilton, Nicholas F.
    Winpenny, Richard E. P.
    Natrajan, Louise
    Edwards, Bryan
    Kaltsoyannis, Nikolas
    JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2018, 857 : 58 - 74
  • [34] Ground state of spin chain system by Density Functional Theory
    Hoang Nam Nhat
    Nguyen Thuy Trang
    COMPUTATIONAL MATERIALS SCIENCE, 2010, 49 (04) : S348 - S354
  • [35] Excited-State Charge Transfer Coupling from Quasiparticle Energy Density Functional Theory
    Kuan, Kai-Yuan
    Yeh, Shu-Hao
    Yang, Weitao
    Hsu, Chao-Ping
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2024, 15 (23): : 6126 - 6136
  • [36] Ground state energy of Bogoliubov energy functional in the high density limit
    Mokrzanski, Norbert
    Paluba, Bartosz
    JOURNAL OF MATHEMATICAL PHYSICS, 2024, 65 (07)
  • [37] DENSITY MATRIX STUDY OF ATOMIC GROUND AND EXCITED STATES .1. BERYLLIUM GROUND STATE
    OLYMPIA, PL
    SMITH, DW
    JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (01): : 67 - &
  • [38] Accurate Molecular Geometries in Complex Excited-State Potential Energy Surfaces from Time-Dependent Density Functional Theory
    Kretz, Bernhard
    Egger, David A.
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2021, 17 (01) : 357 - 366
  • [39] Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory
    Haruyama, Jun
    Suzuki, Takahiro
    Hu, Chunping
    Watanabe, Kazuyuki
    PHYSICAL REVIEW A, 2012, 85 (01):