Quadratic accuracy diffusion Monte Carlo

DOI10.1016/0021-9991(86)90087-2MaRDI QIDQ1071485zbMATH OpenOpenAlexFDO

Authors Stuart M. Rothstein, Jan Vrbik

Publication date 1986

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1016/0021-9991(86)90087-2

zbMATH Keywords

Monte Carlo Green functionSchrödinger equation

Mathematics Subject Classification ID

Partial differential equations of mathematical physics and other areas of application (35Q99) Monte Carlo methods (65C05) Applications to the sciences (65Z05) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Review text

We derive a Monte Carlo Green function with a quadratic time-step bias, and point out the importance of properly simulating the discontinuities of the drift function at the nuclei. We suggest that for small atoms and molecules, where the nodes in the trial function are well separated, our algorithm enables one to use large time steps, thus gaining in precision of the ground-energy estimate by dramatically reducing the serial correlation of consecutive iterations.

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Cites work

• A new method for the numerical solution of the Schrödinger equations
• scientific article; zbMATH DE number 51226 (Why is no real title available?)
• Monte Carlo technique for finding the lowest eigenvalue of a modified Schrodinger equation
• The simulation of quantum systems with random walks: A new algorithm for charged systems

Cited in

(11)

• Statistical error of diffusion Monte Carlo
• Bilinear quantum Monte Carlo: Expectations and energy differences
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• Particle diffusion Monte Carlo (PDMC)
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• Optimization of quantum Monte Carlo wave function: steepest descent method
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• scientific article; zbMATH DE number 822319 (Why is no real title available?)
• Real-time diffusion Monte Carlo method
• Diffusion Monte Carlo method: Numerical Analysis in a Simple Case
• Radial distribution function in a diffusion Monte Carlo simulation of a fermion fluid between the ideal gas and the jellium model

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