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1999•The Journal of Chemical PhysicsRequires access

Path-integral diffusion Monte Carlo: Calculation of observables of many-body systems in the ground state

Balázs Hetényi, Eran Rabani, B. J. Berne

Open publisher page 21 citations

Abstract

We propose a new method to calculate ground state position dependent observables in quantum many-body systems. The method, which we call the path-integral diffusion Monte Carlo (PI-DMC) method, is essentially a combination of path-integral Monte Carlo (PIMC) and diffusion Monte Carlo (DMC) methods. The distribution resulting from a DMC simulation is further propagated in imaginary time by PIMC sampling. Tests of the new method for simple cases such as the harmonic oscillator, a double well, and a set of ten coupled harmonic oscillators show that the results for several observables converge rapidly to the exact result.

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What this paper is about

We propose a new method to calculate ground state position dependent observables in quantum many-body systems. The method, which we call the path-integral diffusion Monte Carlo (PI-DMC) method, is essentially a combination of path-integral Monte Carlo (PIMC) and diffusion Monte Carlo (DMC) methods. The distribution resulting from a DMC simulation is further propagated in imaginary time by PIMC sampling. Tests of the new method for simple cases such as the harmonic oscillator, a double well, and a set of ten coupled harmonic oscillators show that the results for several observables converge rapidly to the exact result.

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Available abstract

We propose a new method to calculate ground state position dependent observables in quantum many-body systems. The method, which we call the path-integral diffusion Monte Carlo (PI-DMC) method, is essentially a combination of path-integral Monte Carlo (PIMC) and diffusion Monte Carlo (DMC) methods. The distribution resulting from a DMC simulation is further propagated in imaginary time by PIMC sampling. Tests of the new method for simple cases such as the harmonic oscillator, a double well, and a set of ten coupled harmonic oscillators show that the results for several observables converge rapidly to the exact result.

Key concepts: Path integral Monte Carlo, Monte Carlo method, Diffusion Monte Carlo, Quantum Monte Carlo, Observable, Statistical physics, Monte Carlo method in statistical physics, Monte Carlo molecular modeling

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