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Georgescu I, Mandelshtam VA. A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters. J Chem Phys. 2011;135(15):154106doi: 10.1063/1.3651473.
Georgescu, I., & Mandelshtam, V. A. (2011). A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters. The Journal of chemical physics, 135(15), 154106. https://doi.org/10.1063/1.3651473
Georgescu, Ionuţ, and Mandelshtam, Vladimir A. "A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters." The Journal of chemical physics vol. 135,15 (2011): 154106. doi: https://doi.org/10.1063/1.3651473
Georgescu I, Mandelshtam VA. A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters. J Chem Phys. 2011 Oct 21;135(15):154106. doi: 10.1063/1.3651473. PMID: 22029296.
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J Chem Phys. 2011 Oct 21;135(15):154106. doi: 10.1063/1.3651473.

A fast variational Gaussian wavepacket method: size-induced structural transitions in large neon clusters.

The Journal of chemical physics

Ionuţ Georgescu, Vladimir A Mandelshtam

Affiliations

  1. Chemistry Department, University of California, Irvine, California 92697, USA. [email protected]

PMID: 22029296 DOI: 10.1063/1.3651473

Abstract

The variational Gaussian wavepacket (VGW) approximation provides an alternative to path integral Monte Carlo for the computation of thermodynamic properties of many-body systems at thermal equilibrium. It provides a direct access to the thermal density matrix and is particularly efficient for Monte Carlo approaches, as for an N-body system it operates in a non-inflated 3N-dimensional configuration space. Here, we greatly accelerate the VGW method by retaining only the relevant short-range correlations in the (otherwise full) 3N × 3N Gaussian width matrix without sacrificing the accuracy of the fully coupled VGW method. This results in the reduction of the original O(N(3)) scaling to O(N(2)). The fast-VGW method is then applied to quantum Lennard-Jones clusters with sizes up to N = 6500 atoms. Following Doye and Calvo [JCP 116, 8307 (2002)] we study the competition between the icosahedral and decahedral structural motifs in Ne(N) clusters as a function of N.

© 2011 American Institute of Physics

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