Restricted active space spin-flip configuration interaction approach: theory, implementation and examples

2009 ◽  
Vol 11 (42) ◽  
pp. 9779 ◽  
Author(s):  
David Casanova ◽  
Martin Head-Gordon
Keyword(s):  
Configuration Interaction ◽  
Active Space ◽  
Spin Flip ◽  
Approach Theory ◽  
Interaction Approach

Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons

2012 ◽  
Vol 137 (16) ◽  
pp. 164110 ◽  
Author(s):  
Paul M. Zimmerman ◽  
Franziska Bell ◽  
Matthew Goldey ◽  
Alexis T. Bell ◽  
Martin Head-Gordon
Keyword(s):  
Configuration Interaction ◽  
Interaction Theory ◽  
Active Space ◽  
Spin Flip ◽  
Spin Flips

Analytic non-adiabatic couplings for the spin-flip ORMAS method

2020 ◽  
Vol 22 (3) ◽  
pp. 1475-1484 ◽  
Author(s):  
Joani Mato ◽  
Mark S. Gordon
Keyword(s):  
Configuration Interaction ◽  
Matrix Elements ◽  
Coupling Matrix ◽  
Active Space ◽  
Spin Flip

Analytic non-adiabatic coupling matrix elements (NACME) are derived and implemented for the spin-flip occupation restricted multiple active space configuration interaction (SF-ORMAS-CI) method.

scholarly journals Density matrix-based time-dependent configuration interaction approach to ultrafast spin-flip dynamics

2017 ◽  
Vol 115 (15-16) ◽  
pp. 1898-1907 ◽  
Author(s):  
Huihui Wang ◽  
Sergey I. Bokarev ◽  
Saadullah G. Aziz ◽  
Oliver Kühn
Keyword(s):  
Density Matrix ◽  
Configuration Interaction ◽  
Time Dependent ◽  
Spin Flip ◽  
Interaction Approach

scholarly journals Evolutionary algorithm based configuration interaction approach

2017 ◽  
Vol 118 (6) ◽  
pp. e25509 ◽  
Author(s):  
Rahul Chakraborty ◽  
Paulami Ghosh ◽  
Debashree Ghosh
Keyword(s):  
Evolutionary Algorithm ◽  
Configuration Interaction ◽  
Interaction Approach
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