OPTIMIZATION OF QUANTUM MONTE CARLO WAVE FUNCTION: STEEPEST DESCENT METHOD

M. Ebrahim Foulaadvand () and Mohammad Zarenia
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M. Ebrahim Foulaadvand: Department of Physics, Zanjan University, P. O. Box 45196-313 Zanjan, Iran;
Mohammad Zarenia: Department of Physics, Tarbiat Modares University, P. O. Box 14115-111 Tehran, Iran

International Journal of Modern Physics C (IJMPC), 2010, vol. 21, issue 04, 523-533

Abstract: We have employed the steepest descent method to optimize the variational groundstate quantum Monte Carlo wave function forHe,Li,Be,BandCatoms. 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.

Keywords: Quantum Monte Carlo; Variational wave function; steepest descent method; energy minimization (search for similar items in EconPapers)
Date: 2010
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DOI: 10.1142/S0129183110015282

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