scholarly journals Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution

2017 ◽  
Vol 146 (24) ◽  
pp. 244105 ◽  
Author(s):  
N. S. Blunt ◽  
George H. Booth ◽  
Ali Alavi
Keyword(s):  
Monte Carlo ◽  
Excited States ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Dipole Moments ◽  
Density Matrices ◽  
Transition Dipole ◽  
Full Configuration Interaction ◽  
Transition Dipole Moments ◽  
Parallel Distribution

Long-range behavior of the transition dipole moments of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) based on ab initio calculations

2018 ◽  
Vol 20 (3) ◽  
pp. 1889-1896 ◽  
Author(s):  
E. A. Bormotova ◽  
S. V. Kozlov ◽  
E. A. Pazyuk ◽  
A. V. Stolyarov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Long Range ◽  
Internuclear Distance ◽  
Electronic Transition ◽  
Dipole Moments ◽  
Transition Dipole ◽  
Transition Dipole Moments

The electronic transition dipole moments between the ground and excited states converging to the lowest three dissociation limits of heteronuclear dimers XY (X, Y = Li, Na, K, Rb) were ab initio calculated and asymptotically analyzed at large internuclear distance.

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