scholarly journals Optimization of quantum Monte Carlo wave functions using analytical energy derivatives

2000 ◽  
Vol 112 (6) ◽  
pp. 2650-2654 ◽  
Author(s):  
Xi Lin ◽  
Hongkai Zhang ◽  
Andrew M. Rappe
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Wave Functions ◽  
Energy Derivatives

EXPLICITLY CORRELATED WAVE FUNCTIONS IN QUANTUM MONTE CARLO*

2003 ◽  
Vol 9 (1) ◽  
pp. 11-22 ◽  
Author(s):  
DARIO BRESSANINI ◽  
GABRIELE MOROSI ◽  
SILVIA TARASCO
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Wave Functions ◽  
Explicitly Correlated

Optimized wave functions for quantum Monte Carlo studies of atoms and solids

1996 ◽  
Vol 53 (15) ◽  
pp. 9640-9648 ◽  
Author(s):  
A. J. Williamson ◽  
S. D. Kenny ◽  
G. Rajagopal ◽  
A. J. James ◽  
R. J. Needs ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Wave Functions ◽  
Monte Carlo Studies

THE DIFFUSION QUANTUM MONTE CARLO METHOD: DESIGNING TRIAL WAVE FUNCTIONS FOR NiO

2003 ◽  
Vol 17 (28) ◽  
pp. 5425-5434 ◽  
Author(s):  
R. J. NEEDS ◽  
M. D. TOWLER
Keyword(s):  
Monte Carlo ◽  
Wave Function ◽  
Monte Carlo Method ◽  
Transition Metal ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Trial Wave Function ◽  
Wave Functions ◽  
Quantum Monte Carlo Method

A brief overview of the diffusion quantum Monte Carlo method is given. The importance of the trial wave function is emphasised and we discuss how to design satisfactory forms for transition metal monoxides. Some results of a diffusion quantum Monte Carlo study of NiO are reported.

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