Pair density functional theory description of dynamical electron correlation in variational two-electron reduced-density-matrix-driven complete active space self-consistent field methods

被引:0
|
作者
Mostafanejad, Mohammad [1 ]
DePrince, A. [2 ]
机构
[1] Florida State Univ, Dept Chem & Biochem, Tallahassee, FL 32306 USA
[2] Florida State Univ, Tallahassee, FL 32306 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
550
引用
收藏
页数:1
相关论文
共 42 条
  • [1] Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods
    Fosso-Tande, Jacob
    Truong-Son Nguyen
    Gidofalvi, Gergely
    DePrince, A. Eugene, III
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016, 12 (05) : 2260 - 2271
  • [2] Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory
    Maradzike, Elvis
    Gidofalvi, Gergely
    Turney, Justin M.
    Schaefer, Henry F., III
    DePrince, A. Eugene, III
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 13 (09) : 4113 - 4122
  • [3] NW Dynamical correlation models for variational two-electron reduced-density-matrix driven complete active space self-consistent field methods
    DePrince, A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 255
  • [4] Dynamic correlation model for variational two-electron reduced density matrix driven complete active space self-consistent field methods
    Maradzike, Elvis
    DePrince, A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [5] Heterogeneous CPU plus GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory
    Mullinax, J. Wayne
    Maradzike, Elvis
    Koulias, Lauren N.
    Mostafanejad, Mohammad
    Epifanovsky, Evgeny
    Gidofalvi, Gergely
    DePrince, A. Eugene, III
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (11) : 6164 - 6178
  • [6] Combining Pair-Density Functional Theory and Variational Two-Electron Reduced-Density Matrix Methods
    Mostafanejad, Mohammad
    DePrince, A. Eugene, III
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019, 15 (01) : 290 - 302
  • [7] Active-Space Pair Two-Electron Reduced Density Matrix Theory for Strong Correlation
    Head-Marsden, Kade
    Mazziotti, David A.
    JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 124 (23): : 4848 - 4854
  • [8] Dynamical correlation models for variational two-electron reduced-density matrix methods
    DePrince, A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
  • [9] Density functional theory and two-electron reduced-density matrix methods
    DePrince, A.
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256
  • [10] VARIATIONAL TWO-ELECTRON REDUCED-DENSITY-MATRIX THEORY
    Mazziotti, David A.
    REDUCED-DENSITY-MATRIX MECHANICS - WITH APPLICATION TO MANY-ELECTRON ATOMS AND MOLECULES, 2007, 134 : 21 - 59