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Journal ArticleDOI

Measurement of momentum distribution of lightatoms and molecules in condensed matter systems using inelastic neutron scattering

TLDR
In this article, a review of single-particle momentum distributions in light atoms and molecules is presented with specific emphasis on experimental measurements using the deep inelastic neutron scattering technique at eV energies.
Abstract
Studies of single-particle momentum distributions in light atoms and molecules are reviewed with specific emphasis on experimental measurements using the deep inelastic neutron scattering technique at eV energies. The technique has undergone a remarkable development since the mid-1980s, when intense fluxes of epithermal neutrons were made available from pulsed neutron sources. These types of measurements provide a probe of the short-time dynamics of the recoiling atoms or molecules as well as information on the local structure of the materials. The paper introduces both the theoretical framework for the interpretation of deep inelastic neutron scattering experiments and thoroughly illustrates the physical principles underlying the impulse approximation from light atoms and molecules. The most relevant experimental studies performed on a variety of condensed matter systems in the last 20 years are reviewed. The experimental technique is critically presented in the context of a full list of published work. ...

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Nuclear Quantum Effects in Water and Aqueous Systems: Experiment, Theory, and Current Challenges

TL;DR: The latest major developments in simulation algorithms and theory that have enabled the efficient inclusion of nuclear quantum effects in molecular simulations, permitting their combination with on-the-fly evaluation of the potential energy surface using electronic structure theory are reviewed.
Journal ArticleDOI

Structure and dynamics of monohydroxy alcohols—Milestones towards their microscopic understanding, 100 years after Debye

TL;DR: In this article, Debye devised a relaxation model for application to the dielectric properties of water and alcohols, which has been studied extensively because they are vital for biophysical processes, of fundamental importance as solvents in industrial processes and in every-day use.
Journal ArticleDOI

Nuclear quantum effects enter the mainstream

TL;DR: In this article, the authors show how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations, leading to new insights into chemical processes in the condensed phase and open the door to many exciting future opportunities.
Journal ArticleDOI

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

TL;DR: It is shown 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.
Journal ArticleDOI

Nuclear quantum effects enter the mainstream

TL;DR: In this article, the authors discuss how these developments are now allowing nuclear quantum effects to become a mainstream feature of molecular simulations, and report on recent developments that enable modelling of quantum nuclei at a computational cost comparable with that of a classical simulation.
References
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Book

Kinetic theory of liquids

Book

Data analysis : a Bayesian tutorial

TL;DR: This tutorial jumps right in to the power ofparameter estimation without dragging you through the basic concepts of parameter estimation.
Journal ArticleDOI

Path integrals in the theory of condensed helium

TL;DR: In this paper, the authors introduce a picture of a boson superfluid and show how superfluidity and Bose condensation manifest themselves, showing the excellent agreement between simulations and experimental measurements on liquid and solid helium for such quantities as pair correlations, the superfluid density, the energy, and the momentum distribution.
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