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Optimization of Many-Body Wave Function

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An overview on recent technical aspects of ab-initio electronic structure calculations using Quantum Monte Carlo is given in this article. In order to treat realistic, inhomogeneous, and larger systems within the practical calculational cost, several important techniques have been developed for the method. The article explains variety of many-body wavefunction form and the optimization schemes applied to the recent works mainly on extended periodic systems. Selected data are given to show how the optimization works to improve ground state energy.
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Keywords: BACKFLOW TRANSFORMATION; JASTROW FUNCTION; MANY-BODY WAVE FUNCTION; QUANTUM MONTE CARLO; VARIATIONAL OPTIMIZATION

Document Type: Review Article

Publication date: December 1, 2009

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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