(Q51861851)

14 April 2018

title

Comparison of path integral molecular dynamics methods for the infrared absorption spectrum of liquid water. (English)

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author

Scott Habershon

series ordinal

1

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David Manolopoulos

series ordinal

3

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14 April 2018

author name string

George S Fanourgakis

series ordinal

2

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language of work or name

English

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publication date

1 August 2008

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14 April 2018

Journal of Chemical Physics

published in

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14 April 2018

volume

129

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issue

7

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page(s)

074501

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Quantum statistics and classical mechanics: real time correlation functions from ring polymer molecular dynamics

cites work

1 reference

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21 January 2018

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Quantum diffusion in liquid para-hydrogen from ring-polymer molecular dynamics.

21 January 2018

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Quantum diffusion in liquid water from ring polymer molecular dynamics.

21 January 2018

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On the short-time limit of ring polymer molecular dynamics

21 January 2018

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Quantum mechanical correlation functions, maximum entropy analytic continuation, and ring polymer molecular dynamics.

21 January 2018

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Proton transfer in a polar solvent from ring polymer reaction rate theory

21 January 2018

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Quantum diffusion of hydrogen and muonium atoms in liquid water and hexagonal ice.

21 January 2018

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Infrared Intensities of Liquids XX: The Intensity of the OH Stretching Band of Liquid Water Revisited, and the Best Current Values of the Optical Constants of H2O(l) at 25°C between 15,000 and 1 cm−1

21 January 2018

1 reference

The formulation of quantum statistical mechanics based on the Feynman path centroid density. I. Equilibrium properties

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1 reference

The formulation of quantum statistical mechanics based on the Feynman path centroid density. II. Dynamical properties

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1 reference

A derivation of centroid molecular dynamics and other approximate time evolution methods for path integral centroid variables

21 January 2018

1 reference

A comparative study of imaginary time path integral based methods for quantum dynamics.

21 January 2018

1 reference

Statistical-Mechanical Theory of Irreversible Processes. I. General Theory and Simple Applications to Magnetic and Conduction Problems

21 January 2018

1 reference

Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

21 January 2018

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Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

Temperature dependence of the two-dimensional infrared spectrum of liquid H2O.

21 January 2018

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21 January 2018

Low density solid ozone

1 reference

Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: applications to condensed phase systems.

21 January 2018

1 reference

Test of the consistency of various linearized semiclassical initial value time correlation functions in application to inelastic neutron scattering from liquid para-hydrogen

21 January 2018

1 reference

Comparison of approximate quantum simulation methods applied to normal liquid helium at 4 K.

21 January 2018

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Self-consistent mode-coupling theory for self-diffusion in quantum liquids.

21 January 2018

1 reference

An efficient ring polymer contraction scheme for imaginary time path integral simulations

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1 reference

Molecular-dynamics study of atomic motions in water

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.2968555

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14 April 2018

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14 April 2018