(Q37165301)

18 August 2017

Spherical tensor gradient operator method for integral rotation: a simple, efficient, and extendable alternative to Slater-Koster tables (English)

1 reference

18 August 2017

2

Darrin M York

1 reference

18 August 2017

Timothy J Giese

1

1 reference

PMC publication ID

2671661

18 August 2017

language of work or name

English

0 references

publication date

1 July 2008

1 reference

Journal of Chemical Physics

18 August 2017

1 reference

18 August 2017

129

1 reference

18 August 2017

1

1 reference

18 August 2017

016102

1 reference

Contracted auxiliary Gaussian basis integral and derivative evaluation

18 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2671661

Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2671661

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

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2671661

Analytical second-order geometrical derivatives of energy for the self-consistent-charge density-functional tight-binding method.

3 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2671661

Simplified LCAO Method for the Periodic Potential Problem

3 September 2018

1 reference

Crossref

https://api.crossref.org/works/10.1063%2F1.2945897

21 January 2018

Identifiers

DOI

10.1063/1.2945897

1 reference

18 August 2017

1 reference

PMC publication ID

2671661

18 August 2017

PubMed publication ID

18624505

1 reference

PMC publication ID

2671661