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

DOI10.1016/j.jcp.2014.12.007zbMath1351.81068arXiv1412.6332OpenAlexW1990904025MaRDI QIDQ728935

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

path integralmolecular dynamicsquantum statistics\textit{ab initio} methodatomic hydrogen

Mathematics Subject Classification ID

Path integrals in quantum mechanics (81S40)

Cites Work

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• Symplectic integrators from composite operator factorizations
• On the Product of Semi-Groups of Operators
• Statistical Mechanics of Fluid Mixtures
• Hybrid exponential product formulas for unbounded operators with possible applications to Monte Carlo simulations

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