(Q42175083)

18 October 2017

A Simple, Exact Density-Functional-Theory Embedding Scheme (English)

1 reference

18 October 2017

Frederick R Manby

1

1 reference

18 October 2017

Martina Stella

series ordinal

2

1 reference

18 October 2017

Jason D Goodpaster

series ordinal

3

1 reference

18 October 2017

Thomas F Miller

series ordinal

4

1 reference

18 October 2017

17 July 2012

1 reference

Journal of Chemical Theory and Computation

18 October 2017

1 reference

18 October 2017

8

1 reference

18 October 2017

8

1 reference

18 October 2017

2564-2568

1 reference

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

18 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Generalized Gradient Approximation Made Simple

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

A density-division embedding potential inversion technique.

26 October 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Molecular binding energies from partition density functional theory.

29 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Embedded density functional theory for covalently bonded and strongly interacting subsystems

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Exact nonadditive kinetic potentials for embedded density functional theory

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Correlation regions within a localized molecular orbital approach.

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

17 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

Assessment of the Pairwise Additive Approximation and Evaluation of Many-Body Terms for Water Clusters

1 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3419460

On the accuracy of correlation-energy expansions in terms of local increments

1 December 2018

1 reference

12 December 2020

Improving density functional theory for crystal polymorph energetics

1 reference

12 December 2020

Density dependence of the dielectric constant of rare-gas crystals

1 reference

12 December 2020

Improved embedding ab initio model potentials for embedded cluster calculations

1 reference

12 December 2020

Embedding wave function theory in density functional theory

1 reference

12 December 2020

Embedding Fragment ab Initio Model Potentials in CASSCF/CASPT2 Calculations of Doped Solids: Implementation and Applications

1 reference

12 December 2020

Self-consistently determined properties of solids without band-structure calculations

1 reference

12 December 2020

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

1 reference

12 December 2020

Identifiers

DOI

10.1021/CT300544E

1 reference

18 October 2017

1 reference

18 October 2017

PubMed publication ID

22904692

1 reference