Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Zhang, Gaigong; Lin, Lin; Hu, Wei; Yang, Chao; Pask, John E.

doi:10.1016/j.jcp.2016.12.052

Title: Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Authors:

Zhang, Gaigong ^[1]; Lin, Lin ^[2];

^[1]; Yang, Chao ^[1]; Pask, John E. ^[3]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Publication Date:: Fri Jan 27 00:00:00 EST 2017

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1379809

Alternate Identifier(s):: OSTI ID: 1397834; OSTI ID: 1497292

Report Number(s):: LLNL-JRNL-736934
Journal ID: ISSN 0021-9991; ark:/13030/qt0ch4r4rv

Grant/Contract Number:: AC02-05CH11231; AC52-07NA27344

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Computational Physics

Additional Journal Information:: Journal Volume: 335; Journal Issue: C; Journal ID: ISSN 0021-9991

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; 97 MATHEMATICS AND COMPUTING; Electronic structure; Kohn–Sham density functional theory; Discontinuous Galerkin; Adaptive local basis set; Hellmann–Feynman force; Pulay force; Molecular dynamics; Physics - Condensed matter physics

Citation Formats


                    Zhang, Gaigong, Lin, Lin, Hu, Wei, Yang, Chao, and Pask, John E. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations.  United States: N. p., 2017. 
Web.  doi:10.1016/j.jcp.2016.12.052.

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                    Zhang, Gaigong, Lin, Lin, Hu, Wei, Yang, Chao, & Pask, John E. Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations.  United States.  https://doi.org/10.1016/j.jcp.2016.12.052

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                    Zhang, Gaigong, Lin, Lin, Hu, Wei, Yang, Chao, and Pask, John E. Fri .  
"Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations".  United States.  https://doi.org/10.1016/j.jcp.2016.12.052.  https://www.osti.gov/servlets/purl/1379809.

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@article{osti_1379809,

  title        = {Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations},

  author       = {Zhang, Gaigong and Lin, Lin and Hu, Wei and Yang, Chao and Pask, John E.},

  abstractNote = {},

  doi          = {10.1016/j.jcp.2016.12.052},

  journal      = {Journal of Computational Physics},

  number       = C,

  volume       = 335,

  place        = {United States},

  year         = {Fri Jan 27 00:00:00 EST 2017},

  month        = {Fri Jan 27 00:00:00 EST 2017}

}

Copy to clipboard

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https://doi.org/10.1016/j.jcp.2016.12.052

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Cited by: 24 works

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Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System
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<i>A posteriori</i> error estimator for adaptive local basis functions to solve Kohn–Sham density functional theory
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Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory
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Works referencing / citing this record:

Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018

Pham, Tuan Anh
International Journal of Quantum Chemistry, Vol. 119, Issue 1
DOI: 10.1002/qua.25795

An Asymptotics-Based Adaptive Finite Element Method for Kohn–Sham Equation
journal, October 2018

Shen, Yedan; Kuang, Yang; Hu, Guanghui
Journal of Scientific Computing, Vol. 79, Issue 1
DOI: 10.1007/s10915-018-0861-0

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Title: Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework II: Force, vibration, and molecular dynamics calculations

Citation Formats

Inhomogeneous Electron Gas journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Electronic-structure calculations based on the finite-element method journal, August 1995

Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach journal, May 1999

Adaptive Finite Element Approximations for Kohn--Sham Models journal, January 2014

Numerical Solution of the Kohn-Sham Equation by Finite Element Methods with an Adaptive Mesh Redistribution Technique journal, September 2012

An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl 4 journal, December 1973

Efficient and accurate expansion methods for molecules in local density models journal, February 1982

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme journal, January 1999

Numerical atomic orbitals for linear-scaling calculations journal, November 2001

Variationally optimized atomic orbitals for large-scale electronic structures journal, April 2003

Ab initio molecular simulations with numeric atom-centered orbitals journal, November 2009

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation journal, February 2012

Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System journal, August 2013

DGDFT: A massively parallel method for large scale density functional theory calculations journal, September 2015

<i>A posteriori</i> error estimator for adaptive local basis functions to solve Kohn–Sham density functional theory journal, January 2015

Introducing ONETEP : Linear-scaling density functional simulations on parallel computers journal, February 2005

Daubechies wavelets for linear scaling density functional theory journal, May 2014

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory journal, January 2015

Forces in Molecules journal, August 1939

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules : I. Theory journal, January 1969

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Efficacious Form for Model Pseudopotentials journal, May 1982

Nonconforming Elements in the Finite Element Method with Penalty journal, October 1973

An Interior Penalty Finite Element Method with Discontinuous Elements journal, August 1982

Unified Analysis of Discontinuous Galerkin Methods for Elliptic Problems journal, January 2002

The SIESTA method for ab initio order- N materials simulation journal, March 2002

\mathcal{O}(N) methods in electronic structure calculations journal, February 2012

SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization journal, July 2014

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion journal, June 2013

Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems journal, January 2009

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Self-interaction correction to density-functional approximations for many-electron systems journal, May 1981

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn journal, August 1998

A unified formulation of the constant temperature molecular dynamics methods journal, July 1984

Canonical dynamics: Equilibrium phase-space distributions journal, March 1985

Ab initio molecular dynamics simulations of molten Al 1 − x Si x alloys journal, December 2011

A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys journal, January 1965

Ab initio simulations of liquid electrolytes for energy conversion and storage journal, October 2018

An Asymptotics-Based Adaptive Finite Element Method for Kohn–Sham Equation journal, October 2018

Inhomogeneous Electron Gas
journal, November 1964

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Electronic-structure calculations based on the finite-element method
journal, August 1995

Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach
journal, May 1999

Adaptive Finite Element Approximations for Kohn--Sham Models
journal, January 2014

Numerical Solution of the Kohn-Sham Equation by Finite Element Methods with an Adaptive Mesh Redistribution Technique
journal, September 2012

An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl ₄
journal, December 1973

Efficient and accurate expansion methods for molecules in local density models
journal, February 1982

Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
journal, January 1999

Numerical atomic orbitals for linear-scaling calculations
journal, November 2001

Variationally optimized atomic orbitals for large-scale electronic structures
journal, April 2003

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Adaptive local basis set for Kohn–Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation
journal, February 2012

Linear Scaling Discontinuous Galerkin Density Matrix Minimization Method with Local Orbital Enriched Finite Element Basis: 1-D Lattice Model System
journal, August 2013

DGDFT: A massively parallel method for large scale density functional theory calculations
journal, September 2015

<i>A posteriori</i> error estimator for adaptive local basis functions to solve Kohn–Sham density functional theory
journal, January 2015

Introducing ONETEP : Linear-scaling density functional simulations on parallel computers
journal, February 2005

Daubechies wavelets for linear scaling density functional theory
journal, May 2014

Edge reconstruction in armchair phosphorene nanoribbons revealed by discontinuous Galerkin density functional theory
journal, January 2015

Forces in Molecules
journal, August 1939

Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules : I. Theory
journal, January 1969

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Efficacious Form for Model Pseudopotentials
journal, May 1982

Nonconforming Elements in the Finite Element Method with Penalty
journal, October 1973

An Interior Penalty Finite Element Method with Discontinuous Elements
journal, August 1982

Unified Analysis of Discontinuous Galerkin Methods for Elliptic Problems
journal, January 2002

The SIESTA method for ab initio order- N materials simulation
journal, March 2002

\mathcal{O}(N) methods in electronic structure calculations
journal, February 2012

SIESTA-PEXSI: massively parallel method for efficient and accurate ab initio materials simulation without matrix diagonalization
journal, July 2014

Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion
journal, June 2013

Fast algorithm for extracting the diagonal of the inverse matrix with application to the electronic structure analysis of metallic systems
journal, January 2009

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981

Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
journal, August 1998

A unified formulation of the constant temperature molecular dynamics methods
journal, July 1984

Canonical dynamics: Equilibrium phase-space distributions
journal, March 1985

Ab initio molecular dynamics simulations of molten Al $_{1 - x}$ Si $_{x}$ alloys
journal, December 2011

A theory of the electrical properties of liquid metals: III. the resistivity of binary alloys
journal, January 1965

Ab initio simulations of liquid electrolytes for energy conversion and storage
journal, October 2018

An Asymptotics-Based Adaptive Finite Element Method for Kohn–Sham Equation
journal, October 2018