Modeling quantum nuclei with perturbed path integral molecular dynamics

By Igor Poltavsky, Alexandre Tkatchenko. 2015

36 citations recorded by the source corpus.

Here we combine perturbation theory with the Feynman–Kac imaginary-time path integral approach to quantum mechanics for modeling quantum nuclear effects.

Subfields: Atomic and Molecular Physics, and Optics

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In Atomic and Molecular Physics, and Optics

1. K. Müller
2. Kristof T. Schütt
3. Huziel E. Sauceda
4. Stefan Chmiela
5. Alexandre Tkatchenko
6. Igor Poltavsky
7. Wojciech Samek
8. O. A. von Lilienfeld

Citations in the corpus

• Machine learning of accurate energy-conserving molecular force fields (2016, methodology): “The recently developed estimators based on perturbation theory were used to evaluate structural and electronic observables (30).”