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
来源：
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 248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：
64-COMP
引用
收藏
页数：1
相关论文
共 50 条
  • [1] THEORY OF GROUND-STATE AND EXCITED-STATE PROPERTIES OF SOLIDS, SURFACES AND INTERFACES - BEYOND DENSITY FUNCTIONAL FORMALISM
    LOUIE, SG
    ATOMISTIC SIMULATION OF MATERIALS : BEYOND PAIR POTENTIALS, 1989, : 125 - 138
  • [2] Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory
    Mei, Yuncai
    Yang, Weitao
    JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2019, 10 (10): : 2538 - 2545
  • [3] EXTREMA OF THE DENSITY FUNCTIONAL FOR THE ENERGY - EXCITED-STATES FROM THE GROUND-STATE THEORY
    PERDEW, JP
    LEVY, M
    PHYSICAL REVIEW B, 1985, 31 (10): : 6264 - 6272
  • [4] Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model
    Huix-Rotllant, Miquel
    Filatov, Michael
    Gozem, Samer
    Schapiro, Igor
    Olivucci, Massimo
    Ferre, Nicolas
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2013, 9 (09) : 3917 - 3932
  • [5] Excited state density functional tight-binding for rapid exploration of excited state potential energy surfaces
    Kowalczyk, Tim
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
  • [6] HOW CAN DENSITY FUNCTIONAL THEORY BE EXCITED FROM THE GROUND-STATE
    DEB, BM
    CHATTARAJ, PK
    PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 1987, 99 (1-2): : 67 - 72
  • [7] Ground-state density-matrix algorithm for excited-state adiabatic surfaces: application to polyenes
    Tsiper, EV
    Chernyak, V
    Tretiak, S
    Mukamel, S
    CHEMICAL PHYSICS LETTERS, 1999, 302 (1-2) : 77 - 84
  • [8] Excited state surfaces in density functional theory: A new twist on an old problem
    Wiggins, Paul
    Williams, J. A. Gareth
    Tozer, David J.
    JOURNAL OF CHEMICAL PHYSICS, 2009, 131 (09):
  • [9] Density functional theory for a single excited state
    Nagy, A
    ELECTRON CORRELATIONS AND MATERIALS PROPERTIES, 1999, : 451 - 462
  • [10] Excited-state density functional theory
    Harbola, Manoj K.
    Hemanadhan, M.
    Shamim, Md.
    Samal, P.
    XXVII INTERNATIONAL CONFERENCE ON PHOTONIC, ELECTRONIC AND ATOMIC COLLISIONS (ICPEAC 2011), PTS 1-15, 2012, 388
12345