(Q50078804)

English

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

scientific article published in December 2008

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scholarly article

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Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

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

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

boundary condition

1 reference

based on heuristic

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author name string

Hee-Seung Lee

1

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

Mark E Tuckerman

2

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

language of work or name

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publication date

1 December 2008

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

Journal of Chemical Physics

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Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

129

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

22

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

224108

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

Unified Approach for Molecular Dynamics and Density-Functional Theory

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Inhomogeneous Electron Gas

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

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Self-Consistent Equations Including Exchange and Correlation Effects

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Efficient solution of Poisson's equation with free boundary conditions.

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

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Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers.

1 reference

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Introducing ONETEP: linear-scaling density functional simulations on parallel computers

1 reference

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The SIESTA method forab initioorder-Nmaterials simulation

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Recent progress with large-scaleab initio calculations: the CONQUEST code

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Car-Parrinello simulations with a real space method.

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Universal method for computation of electrostatic potentials.

1 reference

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21 January 2018

Parallel implementation of a direct method for calculating electrostatic potentials

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21 January 2018

Multiresolution quantum chemistry: basic theory and initial applications

1 reference

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A fast algorithm for particle simulations

1 reference

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21 January 2018

Higher-order finite-difference pseudopotential method: An application to diatomic molecules

1 reference

https://api.crossref.org/works/10.1063%2F1.3036423

21 January 2018

Efficient evaluation of nonlocal pseudopotentials via Euler exponential spline interpolation.

1 reference

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21 January 2018

Density-functional exchange-energy approximation with correct asymptotic behavior

1 reference

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21 January 2018

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

1 reference

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Identifiers

10.1063/1.3036423

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

24 February 2018

http://europepmc.org/abstract/MED/19071908

ResearchGate publication ID

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