scholarly journals Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo

2017 ◽  
Vol 147 (19) ◽  
pp. 194101 ◽  
Author(s):  
N. S. Blunt ◽  
Eric Neuscamman
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Charge Transfer ◽  
Excited States ◽  
Variational Monte Carlo

scholarly journals Excited states in variational Monte Carlo using a penalty method

2021 ◽  
Vol 154 (3) ◽  
pp. 034101
Author(s):  
Shivesh Pathak ◽  
Brian Busemeyer ◽  
João N. B. Rodrigues ◽  
Lucas K. Wagner
Keyword(s):  
Monte Carlo ◽  
Excited States ◽  
Penalty Method ◽  
Variational Monte Carlo

scholarly journals INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ν ELECTRONS FROM VARIATIONAL MONTE CARLO DATA

2005 ◽  
Vol 04 (02) ◽  
pp. 397-409 ◽  
Author(s):  
ANTHONY SCEMAMA
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Particle Density ◽  
Dimensional Space ◽  
Three Dimensional ◽  
Monte Carlo Sampling ◽  
The Other ◽  
Monte Carlo Data ◽  
Variational Monte Carlo ◽  
Three Dimensional Space

An algorithm is introduced for the search of a volume, in the three-dimensional space, which maximizes the probability of finding να up electrons and νβ down electrons inside the volume, all the other electrons being outside of it. This search is performed after a Variational Monte Carlo sampling of the N-particle density generated by the wave function.

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