Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach

Werner Dobrautz; Simon D. Smart; Ali Alavi

doi:10.1063/1.5108908

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach

The Journal of Chemical Physics ◽

10.1063/1.5108908 ◽

2019 ◽

Vol 151 (9) ◽

pp. 094104 ◽

Cited By ~ 12

Author(s):

Werner Dobrautz ◽

Simon D. Smart ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Unitary Group ◽

Group Approach ◽

Full Configuration Interaction ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach

Loop-driven graphical unitary group approach to the electron correlation problem, including configuration interaction energy gradients

10.2172/5703893 ◽

1979 ◽

Author(s):

B.R. Brooks

Keyword(s):

Interaction Energy ◽

Configuration Interaction ◽

Electron Correlation ◽

Unitary Group ◽

Group Approach ◽

Unitary Group Approach ◽

Correlation Problem ◽

Graphical Unitary Group Approach

Time-Dependent Configuration Interaction Using the Graphical Unitary Group Approach: Nonlinear Electric Properties

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems - Advances in Quantum Chemistry ◽

10.1016/bs.aiq.2017.06.003 ◽

2018 ◽

pp. 295-313 ◽

Cited By ~ 8

Author(s):

Patrick J. Lestrange ◽

Mark R. Hoffmann ◽

Xiaosong Li

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Electric Properties ◽

Time Dependent ◽

Group Approach ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach

The Graphical Unitary Group Approach and Its Application to Direct Configuration Interaction Calculations

Lecture Notes in Chemistry - The Unitary Group for the Evaluation of Electronic Energy Matrix Elements ◽

10.1007/978-3-642-93163-5_2 ◽

1981 ◽

pp. 51-99 ◽

Cited By ~ 64

Author(s):

Isaiah Shavitt

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach ◽

Configuration Interaction Calculations

Spin−Orbit Configuration Interaction Using the Graphical Unitary Group Approach and Relativistic Core Potential and Spin−Orbit Operators

The Journal of Physical Chemistry A ◽

10.1021/jp9901242 ◽

1999 ◽

Vol 103 (29) ◽

pp. 5791-5800 ◽

Cited By ~ 116

Author(s):

Satoshi Yabushita ◽

Zhiyong Zhang ◽

Russell M. Pitzer

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Spin Orbit ◽

Group Approach ◽

Core Potential ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach

New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations

International Journal of Quantum Chemistry ◽

10.1002/qua.560200810 ◽

2009 ◽

Vol 20 (S15) ◽

pp. 91-100 ◽

Cited By ~ 49

Author(s):

Hans Lischka ◽

Ron Shepard ◽

Franklin B. Brown ◽

Isaiah Shavitt

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach ◽

Configuration Interaction Calculations

Graphical unitary group approach based on hole-particle symmetry using in multi-reference configuration interaction

Scientia Sinica Chimica ◽

10.1360/n032015-00140 ◽

2015 ◽

Vol 45 (12) ◽

pp. 1325-1336

Author(s):

Yubin Wang ◽

Yibo Lei ◽

Bingbing Suo ◽

Zhenyi Wen

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Reference Configuration ◽

Group Approach ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach

Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach

Journal of Computational Chemistry ◽

10.1002/jcc.10210 ◽

2003 ◽

Vol 24 (6) ◽

pp. 714-726 ◽

Cited By ~ 129

Author(s):

Axel Koslowski ◽

Michael E. Beck ◽

Walter Thiel

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Unitary Group Approach ◽

Graphical Unitary Group Approach

Unitary Group Approach to Configuration Interaction Calculations of the Electronic Structure of Atoms and Molecules

Mathematical Frontiers in Computational Chemical Physics - The IMA Volumes in Mathematics and Its Applications ◽

10.1007/978-1-4684-6363-7_11 ◽

1988 ◽

pp. 300-349 ◽

Cited By ~ 37

Author(s):

Isaiah Shavitt

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Atoms And Molecules ◽

Unitary Group Approach ◽

Configuration Interaction Calculations

Validation of the Ability of Full Configuration Interaction Quantum Monte Carlo for Studying the 2D Hubbard Model

Chinese Physics Letters ◽

10.1088/0256-307x/34/8/080201 ◽

2017 ◽

Vol 34 (8) ◽

pp. 080201

Author(s):

Su-Jun Yun ◽

Tie-Kuang Dong ◽

Shi-Ning Zhu

Keyword(s):

Monte Carlo ◽

Hubbard Model ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Full Configuration Interaction

The unitary group approach in Configuration Interaction (CI) methods

Computer Physics Reports ◽

10.1016/0167-7977(84)90007-8 ◽

1984 ◽

Vol 1 (3-4) ◽

pp. 127-236 ◽

Cited By ~ 53

Author(s):

Michael A. Robb ◽

Ufuk Niazi

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Group Approach ◽

Unitary Group Approach