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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

Journal Article · · Journal of Computational Physics
 [1];  [2]; ORCiD logo [1];  [1];  [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
+ Show Author Affiliations

Research Organization:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE National Nuclear Security Administration (NNSA)
Grant/Contract Number:
AC02-05CH11231; AC52-07NA27344
OSTI ID:
1379809
Alternate ID(s):
OSTI ID: 1397834; OSTI ID: 1497292
Report Number(s):
LLNL-JRNL-736934; ark:/13030/qt0ch4r4rv
Journal Information:
Journal of Computational Physics, Vol. 335, Issue C; ISSN 0021-9991
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 24 works
Citation information provided by
Web of Science

References (38)

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

Cited By (2)

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

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Related Subjects

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