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  4. Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei
 
research article

Efficient First-Principles Calculation of the Quantum Kinetic Energy and Momentum Distribution of Nuclei

Ceriotti, Michele  
•
Manolopoulos, David E.
2012
Physical Review Letters

Light nuclei at room temperature and below exhibit a kinetic energy which significantly deviates from the predictions of classical statistical mechanics. This quantum kinetic energy is responsible for a wide variety of isotope effects of interest in fields ranging from chemistry to climatology. It also furnishes the second moment of the nuclear momentum distribution, which contains subtle information about the chemical environment and has recently become accessible to deep inelastic neutron scattering experiments. Here, we show how, by combining imaginary time path integral dynamics with a carefully designed generalized Langevin equation, it is possible to dramatically reduce the expense of computing the quantum kinetic energy. We also introduce a transient anisotropic Gaussian approximation to the nuclear momentum distribution which can be calculated with negligible additional effort. As an example, we evaluate the structural properties, the quantum kinetic energy, and the nuclear momentum distribution for a first-principles simulation of liquid water. © 2012 American Physical Society.

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Type
research article
DOI
10.1103/PhysRevLett.109.100604
Author(s)
Ceriotti, Michele  
Manolopoulos, David E.
Date Issued

2012

Published in
Physical Review Letters
Volume

109

Issue

10

Article Number

100604

Editorial or Peer reviewed

REVIEWED

Written at

OTHER

EPFL units
COSMO  
Available on Infoscience
July 24, 2013
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/93480
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