(Q35040167)

5 August 2017

title

Density-functional expansion methods: generalization of the auxiliary basis (English)

1 reference

5 August 2017

2

Darrin M York

1 reference

5 August 2017

Timothy J Giese

1

1 reference

5 August 2017

language of work or name

English

0 references

publication date

1 May 2011

1 reference

Journal of Chemical Physics

5 August 2017

published in

1 reference

5 August 2017

volume

134

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5 August 2017

issue

19

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5 August 2017

page(s)

194103

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An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium

5 August 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Density-functional expansion methods: evaluation of LDA, GGA, and meta-GGA functionals and different integral approximations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Gaussian Multipole Model (GMM)

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Anisotropic, Polarizable Molecular Mechanics Studies of Inter- and Intramolecular Interactions and Ligand-Macromolecule Complexes. A Bottom-Up Strategy

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Extension of adaptive tree code and fast multipole methods to high angular momentum particle charge densities

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Contracted auxiliary Gaussian basis integral and derivative evaluation

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

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

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Looking at self-consistent-charge density functional tight binding from a semiempirical perspective.

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Generalization of the Gaussian electrostatic model: extension to arbitrary angular momentum, distributed multipoles, and speedup with reciprocal space methods

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Towards a force field based on density fitting

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

Auxiliary basis expansions for large-scale electronic structure calculations

8 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3113327

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

8 July 2018

1 reference

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis

21 January 2018

1 reference

Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni.

21 January 2018

1 reference

The implementation of a fast and accurate QM/MM potential method in Amber

21 January 2018

1 reference

A tight binding model for water.

21 January 2018

1 reference

Linear scaling density fitting.

21 January 2018

1 reference

Resolution of identity approximation for the Coulomb term in molecular and periodic systems.

21 January 2018

1 reference

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

New Developments in Molecular Orbital Theory

21 January 2018

1 reference

Electronic Wave Functions. I. A General Method of Calculation for the Stationary States of Any Molecular System

21 January 2018

1 reference

Accurate and simple analytic representation of the electron-gas correlation energy

21 January 2018

1 reference

A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities

21 January 2018

1 reference

Absolute hardness: companion parameter to absolute electronegativity

21 January 2018

1 reference

Performance of the AM1, PM3, and SCC-DFTB methods in the study of conjugated Schiff base molecules

21 January 2018

1 reference

Class IV Charge Model for the Self-Consistent Charge Density-Functional Tight-Binding Method

21 January 2018

1 reference

Vibrational Raman Spectra from the Self-Consistent Charge Density Functional Tight Binding Method via Classical Time-Correlation Functions

21 January 2018

1 reference

Unbiased auxiliary basis sets for accurate two-electron integral approximations

21 January 2018

1 reference

12 December 2020

Application of the Computationally Efficient Self-Consistent-Charge Density-Functional Tight-Binding Method to Magnesium-Containing Molecules†

1 reference

12 December 2020

Toward a Separate Reproduction of the Contributions to the Hartree-Fock and DFT Intermolecular Interaction Energies by Polarizable Molecular Mechanics with the SIBFA Potential

1 reference

12 December 2020

Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods

1 reference

12 December 2020

Importance of van der Waals Interactions in QM/MM Simulations

1 reference

12 December 2020

Tight-binding models and density-functional theory

1 reference

12 December 2020

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

1 reference

12 December 2020

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

1 reference

12 December 2020

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

1 reference

12 December 2020

Comparison of SCC-DFTB and NDDO-based semiempirical molecular orbital methods for organic molecules

1 reference

12 December 2020

Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems

1 reference

12 December 2020

Identifiers

DOI

10.1063/1.3587052

1 reference

release_4o7yqsvtavbjte42s2n5jxt5ae

5 August 2017

Fatcat ID

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/4o7yqsvtavbjte42s2n5jxt5ae

24 November 2022

mapped directly with Wikidata item

PMC publication ID

3113327

1 reference

5 August 2017

1 reference