Extended polarization in third-order SCC-DFTB from chemical-potential equalization (Q36536626)

14 August 2017

Extended polarization in third-order SCC-DFTB from chemical-potential equalization (English)

1 reference

14 August 2017

4

Darrin M York

1 reference

14 August 2017

Steve Kaminski

1

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Marcus Elstner

series ordinal

5

object named as

Marcus Elstner

1 reference

14 August 2017

Timothy J Giese

2

1 reference

14 August 2017

Michael Gaus

series ordinal

3

1 reference

14 August 2017

language of work or name

English

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publication date

4 September 2012

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Journal of Physical Chemistry A

14 August 2017

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14 August 2017

116

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14 August 2017

36

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14 August 2017

9131-9141

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Generalized Gradient Approximation Made Simple

14 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3546173

Density-functional exchange-energy approximation with correct asymptotic behavior

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3546173

DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB).

30 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3546173

Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction

28 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3546173

QCRNA 1.0: a database of quantum calculations for RNA catalysis

21 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3546173

Improvement of semiempirical response properties with charge-dependent response density

21 September 2018

1 reference

12 December 2020

Tight-binding density functional theory: an approximate Kohn-Sham DFT scheme

1 reference

12 December 2020

SCC-DFTB: what is the proper degree of self-consistency?

1 reference

12 December 2020

An Interpretation of Bond Lengths and a Classification of Bonds

1 reference

12 December 2020

Charge-dependent model for many-body polarization, exchange, and dispersion interactions in hybrid quantum mechanical/molecular mechanical calculations

1 reference

12 December 2020

Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons

1 reference

12 December 2020

Density-functional expansion methods: Grand challenges

1 reference

12 December 2020

Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP306239C

1 reference

14 August 2017

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14 August 2017

PubMed publication ID

22894819

1 reference