Accelerating \textit{ab initio} path integral molecular dynamics with multilevel sampling of potential surface

DOI10.1016/J.JCP.2014.12.007MaRDI QIDQ728935zbMATH OpenOpenAlexFDO

Authors Hua Y. Geng

Publication date 20 December 2016

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

Full work available at URL https://arxiv.org/abs/1412.6332

zbMATH Keywords

\textit{ab initio} methodatomic hydrogenmolecular dynamicspath integralquantum statistics

Mathematics Subject Classification ID

Path integrals in quantum mechanics (81S40)

Abstract: A multilevel approach to sample the potential energy surface in a path integral formalism is proposed. The purpose is to reduce the required number of ab initio evaluations of energy and forces in ab initio path integral molecular dynamics (AI-PIMD) simulation, without compromising the overall accuracy. To validate the method, the internal energy and free energy of an Einstein crystal are calculated and compared with the analytical solutions. As a preliminary application, we assess the performance of the method in a realistic model, the FCC phase of dense atomic hydrogen, in which the calculated result shows that the acceleration rate is about 3 to 4 fold for a two-level implementation, and can be increased to 10 times if extrapolation is used. With only 16 beads used for the ab initio potential sampling, this method gives a well converged internal energy. The residual error in pressure is just about 3 GPa, whereas it is about 20 GPa for a plain AI-PIMD calculation with the same number of beads. The vibrational free energy of the FCC phase of dense hydrogen at 300 K is also calculated with an AI-PIMD thermodynamic integration method, which gives a result of about 0.51 eV/proton at a density of $r_s=0.912$.

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Cites work

• scientific article; zbMATH DE number 3282537 (Why is no real title available?)
• Hybrid exponential product formulas for unbounded operators with possible applications to Monte Carlo simulations
• On the Product of Semi-Groups of Operators
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• Symplectic integrators from composite operator factorizations

Cited in

(2)

• Multi-level Monte Carlo path integral molecular dynamics for thermal average calculation in the nonadiabatic regime
• On new efficient algorithms for PIMC and PIMD

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