(Q50069084)

24 February 2018

title

Constant pressure ab initio molecular dynamics with discrete variable representation basis sets. (English)

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author name string

Zhonghua Ma

series ordinal

1

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Mark Tuckerman

series ordinal

2

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language of work or name

English

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publication date

1 November 2010

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Journal of Chemical Physics

published in

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volume

133

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issue

18

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page(s)

184110

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Unified Approach for Molecular Dynamics and Density-Functional Theory

cites work

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Ab initio molecular dynamics with discrete variable representation basis sets: techniques and application to liquid water.

21 January 2018

1 reference

Structure of liquid water at ambient temperature from ab initio molecular dynamics performed in the complete basis set limit.

21 January 2018

1 reference

Dynamical properties of liquid water from ab initio molecular dynamics performed in the complete basis set limit.

21 January 2018

1 reference

Efficient solution of Poisson's equation using discrete variable representation basis sets for Car-Parrinello ab initio molecular dynamics simulations with cluster boundary conditions.

21 January 2018

1 reference

Molecular dynamics simulations at constant pressure and/or temperature

21 January 2018

1 reference

Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations.

21 January 2018

1 reference

Die Berechnung optischer und elektrostatischer Gitterpotentiale

21 January 2018

1 reference

Density-functional exchange-energy approximation with correct asymptotic behavior

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Generalized Gradient Approximation Made Simple

21 January 2018

1 reference

Construction of higher order symplectic integrators

21 January 2018

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Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound

21 January 2018

1 reference

Spin eigenstate-dependent Hartree—Fock molecular dynamics

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3499812

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24 February 2018