scholarly journals Full Wave Function Optimization with Quantum Monte Carlo—A Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS

2019 ◽  
Vol 15 (10) ◽  
pp. 5221-5229 ◽  
Author(s):  
Jil Ludovicy ◽  
Kaveh Haghighi Mood ◽  
Arne Lüchow
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Quantum Monte Carlo ◽  
Function Optimization ◽  
Dissociation Energies ◽  
Full Wave

Wave function optimization with a fixed sample in quantum Monte Carlo

1990 ◽  
Vol 93 (5) ◽  
pp. 3326-3332 ◽  
Author(s):  
Zhiwei Sun ◽  
Sheng‐yu Huang ◽  
Robert N. Barnett ◽  
William A. Lester
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Quantum Monte Carlo ◽  
Function Optimization ◽  
Fixed Sample

scholarly journals OPTIMIZATION OF QUANTUM MONTE CARLO WAVE FUNCTION: STEEPEST DESCENT METHOD

2010 ◽  
Vol 21 (04) ◽  
pp. 523-533 ◽  
Author(s):  
M. EBRAHIM FOULAADVAND ◽  
MOHAMMAD ZARENIA
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Quantum Monte Carlo ◽  
Descent Method ◽  
Steepest Descent ◽  
Steepest Descent Method ◽  
Direct Energy Minimization ◽  
Direct Energy ◽  
Spatial Coordinates ◽  
Quantum Monte Carlo Method

We have employed the steepest descent method to optimize the variational groundstate quantum Monte Carlo wave function for He , Li , Be , B and C atoms. We have used both the direct energy minimization and the variance minimization approaches. Our calculations show that in spite of receiving insufficient attention, the steepest descent method can successfully minimize the wave function. All the derivatives of the trial wave function respect to spatial coordinates and variational parameters have been computed analytically. Our groundstate energies are in a very good agreement with those obtained with diffusion quantum Monte Carlo method (DMC) and the exact results.

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