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Simulation of dynamical properties of normal and superfluid helium.

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TLDR
This simulation demonstrates that the peak enhancement observed in the neutron scattering experiments below the transition temperature arises exclusively from particle exchange, illuminating the role of Bose-statistical effects on the dynamics of the quantum liquid.
Abstract
The formation of a superfluid when 4He is cooled below the characteristic lambda transition temperature is accompanied by intricate quantum mechanical phenomena, including the emergence of a Bose condensate. A combination of path integral and semiclassical techniques is used to calculate the single-particle velocity autocorrelation function across the normal-to-superfluid transition. We find that the inclusion of particle exchange alters qualitatively the shape of the correlation function below the characteristic transition temperature but has no noticeable effect on the dynamics in the normal phase. The incoherent structure factor extracted from the velocity autocorrelation function is in very good agreement with neutron scattering data, reproducing the width, height, frequency shift, and asymmetry of the curves, as well as the observed increase in peak height characteristic of the superfluid phase. Our simulation demonstrates that the peak enhancement observed in the neutron scattering experiments below the transition temperature arises exclusively from particle exchange, illuminating the role of Bose-statistical effects on the dynamics of the quantum liquid.

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The properties of water: insights from quantum simulations.

TL;DR: The unique role played by the hydrogen-bond network will be examined, first in liquid water, then in the solvation of model biological compounds, and finally in ice, especially highlighting the important effects related to the quantization of the nuclear motion.
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On the applicability of centroid and ring polymer path integral molecular dynamics for vibrational spectroscopy

TL;DR: The performance of both CMD and RPMD for computing vibrational spectra of several simple but representative molecular model systems is investigated systematically as a function of temperature and isotopic substitution.
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Hydrogen storage in nanoporous carbon materials: myth and facts

TL;DR: It is found that none of the investigated nanoporous carbon materials satisfy the US Department of Energy goal of volumetric density and mass storage for automotive application at considered storage condition, and geometry of carbon surfaces can enhance the storage capacity only to a limited extent.
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Multiple coherent states for first-principles semiclassical initial value representation molecular dynamics

TL;DR: A multiple coherent states implementation of the semiclassical approximation is introduced and employed to obtain the power spectra with a few classical trajectories and successfully reproduce anharmonicity and Fermi resonance splittings at a level of accuracy comparable to semiclassicals simulations of thousands of trajectories.
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Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

TL;DR: This represents the first study of dynamical properties of the Ne(13) Lennard-Jones cluster in its liquid-solid phase transition region (temperature from 4 to 14 K) and the force autocorrelation function shows considerable differences from that given by classical mechanics.
References
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Journal ArticleDOI

Nonequilibrium Self-Assembly of Long Chains of Polar Molecules in Superfluid Helium

TL;DR: It is shown that in the low-temperature environment of superfluid helium droplets, long-range dipole-dipole forces acting between two polar molecules can result in the self-assembly of noncovalently bonded linear chains, suggesting a design strategy for the growth of new nanoscale oligomers composed of monomers with defined dipole (or higher order) moment directions.
Journal ArticleDOI

Efficient and general algorithms for path integral Car–Parrinello molecular dynamics

TL;DR: In this paper, an efficient Car–Parrinello path integral molecular dynamics algorithm, sufficiently general to include the use of ultrasoft pseudopotentials is introduced and difficulties encountered when combining thermostats and transformations of the Cartesian ‘‘bead’’ coordinates with the generalized orthonormality condition are circumvented.
Journal ArticleDOI

Ab Initio Calculations for Helium: A Standard for Transport Property Measurements

TL;DR: It is pointed out that, in the case of helium, calculations of virial coefficients and transport properties based on an accurate state-of-theart ab initio potential are now sufficiently accurate that the traditional practices can be usefully reversed.
Journal ArticleDOI

Theory of Slow Neutron Scattering by Liquids. I

TL;DR: In this paper, a general discussion of scattering in liquids has been given, based on Van Hove's formalism, and the scattering cross section has been expressed in terms of velocity correlation functions.
Book

Excitations in liquid and solid helium

TL;DR: In this paper, the authors present a model of S(Q,omega) in liquid 3He and the impulse approximation to the dynamic susceptibility of liquid 4He...
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