A simple and efficient approach to the optimization of correlated wave functions

Abstract

We present a simple and efficient method to optimize within energy minimization the determinantal component of the many-body wave functions commonly used in quantum Monte Carlo calculations. The approach obtains the optimal wave function as an approximate perturbative solution of an effective Hamiltonian iteratively constructed via Monte Carlo sampling. The effectiveness of the method as well as its ability to substantially improve the accuracy of quantum Monte Carlo calculations is demonstrated by optimizing a large number of parameters for the ground state of acetone and the difficult case of the $1{}^1{B}_{1u}$ state of hexatriene.

arXiv comment5 pages, 1 figure

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Cited by in corpus (9)

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• Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization
• Quantum Monte Carlo with Jastrow-valence-bond wave functions
• Finite temperature electronic simulations beyond the Born-Oppenheimer approximation
• Using CIPSI nodes in diffusion Monte Carlo
• Taming the fixed-node error in diffusion Monte Carlo via range separation
• Optimisation of quantum Monte Carlo wave function: steepest descent method
• Using Local Operator Fluctuations to Identify Wave Function Improvements
• Assessing Orbital Optimization in Variational and Diffusion Monte Carlo