Optimisation of quantum Monte Carlo wave function: steepest descent method

Details Optimisation of quantum Monte Carlo wave function: steepest descent method Optimisation of quantum Monte Carlo wave function: steepest descent method

2010-06-07

arxiv.org/abs/1006.1259v1

International Journal of Modern Physics C, Vol 21, No 4, pages 523-533, 2010

Physics

Computational Physics

13 pages, 3 eps figures

Scientific paper

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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