(Q33784444)

29 July 2017

title

Ab initio molecular dynamics: concepts, recent developments, and future trends (English)

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29 July 2017

Radu Iftimie

1

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29 July 2017

Peter Minary

series ordinal

2

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29 July 2017

Mark E Tuckerman

series ordinal

3

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29 July 2017

language of work or name

English

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publication date

3 May 2005

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Proceedings of the National Academy of Sciences of the United States of America

29 July 2017

published in

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29 July 2017

volume

102

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29 July 2017

issue

19

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29 July 2017

page(s)

6654-6659

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The role and perspective of ab initio molecular dynamics in the study of biological systems

29 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1100773

Unified Approach for Molecular Dynamics and Density-Functional Theory

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1100773

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

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1100773

Density-functional exchange-energy approximation with correct asymptotic behavior

4 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1100773

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

4 July 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

Canonical Configurational Interaction Procedure

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

The Structure of Electronic Excitation Levels in Insulating Crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

On-the-fly localization of electronic orbitals in Car-Parrinello molecular dynamics.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

Quantum and classical relaxation rates from classical simulations

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

Reaction pathway of the [4 + 2] Diels-Alder adduct formation on Si(100)-2 x 1.

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

Reaction mechanism of cis-1,3-butadiene addition to the Si(100)-2 x 1 surface

21 January 2018

1 reference

https://api.crossref.org/works/10.1073%2FPNAS.0500193102

Efficient quantum monte carlo energies for molecular dynamics simulations

21 January 2018

1 reference

12 December 2020

Adiabatic density-functional perturbation theory

1 reference

12 December 2020

Core-level spectroscopy of the clean Si(001) surface: Charge transfer within asymmetric dimers of the 2 x 1 and c(4 x 2) reconstructions.

1 reference

12 December 2020

Efficient pseudopotentials for plane-wave calculations

1 reference

12 December 2020

Green's-function approach to linear response in solids

1 reference

12 December 2020

Van der Waals Density Functional for General Geometries

1 reference

12 December 2020

Van der Waals Density Functional for Layered Structures

1 reference

12 December 2020

Density-functional approach to nonlinear-response coefficients of solids

1 reference

12 December 2020

Long range interactions on wires: a reciprocal space based formalism

1 reference

12 December 2020

Identifiers

DOI

10.1073/PNAS.0500193102

1 reference

29 July 2017

0 references

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29 July 2017

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