Optimisation of quantum Monte Carlo wave function: steepest descent method

M. Ebrahim Foulaadvand; Mohammad Zarenia

doi:10.1142/s0129183110015282

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arXiv · 1006.1259

Optimisation of quantum Monte Carlo wave function: steepest descent method

M. Ebrahim Foulaadvand·Mohammad Zarenia

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Abstract

We have employed the steepest descent method to optimise the variational ground state quantum Monte Carlo wave function for He, Li, Be, B and C atoms. We have used both the direct energy minimisation and the variance minimisation approaches. Our calculations show that in spite of receiving insufficient attention, the steepest descent method can successfully minimise the wave function. All the derivatives of the trial wave function respect to spatial coordinates and variational parameters have been computed analytically. Our ground state 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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BibTeX RIS

M. Ebrahim Foulaadvand, Mohammad Zarenia. 2010-06-07. Optimisation of quantum Monte Carlo wave function: steepest descent method. https://doi.org/10.1142/s0129183110015282

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