English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Light nuclei at room temperature and below exhibit a kinetic energy whichsignificantly deviates from the predictions of classical statistical mechanics.This quantum kinetic energy is responsible for a wide variety of isotopeeffects of interest in fields ranging from chemistry to climatology. It alsofurnishes the second moment of the nuclear momentum distribution, whichcontains subtle information about the chemical environment and has recentlybecome accessible to deep inelastic neutron scattering experiments. Here weshow how, by combining imaginary time path integral dynamics with a carefullydesigned generalized Langevin equation, it is possible to dramatically reducethe expense of computing the quantum kinetic energy. We also introduce atransient anisotropic Gaussian approximation to the nuclear momentumdistribution which can be calculated with negligible additional effort. As anexample, we evaluate the structural properties, the quantum kinetic energy, andthe nuclear momentum distribution for a first-principles simulation of liquidwater.

Efficient first-principles calculation of the quantum kinetic energy and momentum distribution of nuclei