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Optimization Of Quantum Monte Carlo Wave Function: Steepest Descent Method

Author

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  • M. EBRAHIM FOULAADVAND

    (Department of Physics, Zanjan University, P. O. Box 45196-313 Zanjan, Iran;
    Computational Physical Sciences Laboratory, Department of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P. O. Box 19395-5531 Tehran, Iran)

  • MOHAMMAD ZARENIA

    (Department of Physics, Tarbiat Modares University, P. O. Box 14115-111 Tehran, Iran)

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.

Suggested Citation

  • M. Ebrahim Foulaadvand & Mohammad Zarenia, 2010. "Optimization Of Quantum Monte Carlo Wave Function: Steepest Descent Method," International Journal of Modern Physics C (IJMPC), World Scientific Publishing Co. Pte. Ltd., vol. 21(04), pages 523-533.
    • Handle: RePEc:wsi:ijmpcx:v:21:y:2010:i:04:n:s0129183110015282
    DOI: 10.1142/S0129183110015282
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