DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics

Authors:
; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1198642
Grant/Contract Number:  
SC0008637
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review. B, Condensed Matter and Materials Physics
Additional Journal Information:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 92 Journal Issue: 1; Journal ID: ISSN 1098-0121
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Das, Sambit, Iyer, Mrinal, and Gavini, Vikram. Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics. United States: N. p., 2015. Web. doi:10.1103/PhysRevB.92.014104.
Das, Sambit, Iyer, Mrinal, & Gavini, Vikram. Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics. United States. https://doi.org/10.1103/PhysRevB.92.014104
Das, Sambit, Iyer, Mrinal, and Gavini, Vikram. Tue . "Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics". United States. https://doi.org/10.1103/PhysRevB.92.014104.
@article{osti_1198642,
title = {Real-space formulation of orbital-free density functional theory using finite-element discretization: The case for Al, Mg, and Al-Mg intermetallics},
author = {Das, Sambit and Iyer, Mrinal and Gavini, Vikram},
abstractNote = {},
doi = {10.1103/PhysRevB.92.014104},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 1,
volume = 92,
place = {United States},
year = {Tue Jul 07 00:00:00 EDT 2015},
month = {Tue Jul 07 00:00:00 EDT 2015}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.92.014104

Citation Metrics:
Cited by: 23 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Energetics and kinetics of vacancy diffusion and aggregation in shocked aluminium via orbital-free density functional theory
journal, January 2007

  • Ho, Gregory; Ong, Mitchell T.; Caspersen, Kyle J.
  • Physical Chemistry Chemical Physics, Vol. 9, Issue 36
  • DOI: 10.1039/b705455f

Transferable local pseudopotentials for magnesium, aluminum and silicon
journal, January 2008

  • Huang, Chen; Carter, Emily A.
  • Physical Chemistry Chemical Physics, Vol. 10, Issue 47
  • DOI: 10.1039/b810407g

Non-periodic finite-element formulation of orbital-free density functional theory
journal, April 2007

  • Gavini, Vikram; Knap, Jaroslaw; Bhattacharya, Kaushik
  • Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4
  • DOI: 10.1016/j.jmps.2006.09.011

Angular-Momentum-Dependent Orbital-Free Density Functional Theory
journal, August 2013


Orbital-free density functional theory simulations of dislocations in aluminum
journal, December 2009

  • Shin, Ilgyou; Ramasubramaniam, Ashwin; Huang, Chen
  • Philosophical Magazine, Vol. 89, Issue 34-36
  • DOI: 10.1080/14786430903246353

Quantum simulation of materials at micron scales and beyond
journal, August 2008


A field theoretical approach to the quasi-continuum method
journal, August 2011


Angular momentum dependent orbital-free density functional theory: Formulation and implementation
journal, April 2014


Electronic-structure study of an edge dislocation in Aluminum and the role of macroscopic deformations on its energetics
journal, March 2015

  • Iyer, Mrinal; Radhakrishnan, Balachandran; Gavini, Vikram
  • Journal of the Mechanics and Physics of Solids, Vol. 76
  • DOI: 10.1016/j.jmps.2014.12.009

Effect of cell size on the energetics of vacancies in aluminum studied via orbital-free density functional theory
journal, September 2010


Very-high-temperature molecular dynamics
journal, January 2006


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


GMRES: A Generalized Minimal Residual Algorithm for Solving Nonsymmetric Linear Systems
journal, July 1986

  • Saad, Youcef; Schultz, Martin H.
  • SIAM Journal on Scientific and Statistical Computing, Vol. 7, Issue 3
  • DOI: 10.1137/0907058

Transport properties of lithium hydride at extreme conditions from orbital-free molecular dynamics
journal, February 2013


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


Direct verification of mixing rules in the hot and dense regime
journal, February 2008


Beyond the local-density approximation in calculations of ground-state electronic properties
journal, August 1983


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


Vacancy clustering and prismatic dislocation loop formation in aluminum
journal, November 2007


Efficient pseudopotentials for plane-wave calculations
journal, January 1991


Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
journal, May 2015


Transport properties of lithium hydride from quantum molecular dynamics and orbital-free molecular dynamics
journal, July 2009


Higher-order adaptive finite-element methods for orbital-free density functional theory
journal, August 2012

  • Motamarri, Phani; Iyer, Mrinal; Knap, Jaroslaw
  • Journal of Computational Physics, Vol. 231, Issue 20
  • DOI: 10.1016/j.jcp.2012.04.036

Toward an orbital-free density functional theory of transition metals based on an electron density decomposition
journal, January 2012


Augmented Lagrangian formulation of orbital-free density functional theory
journal, October 2014


Kinetic-energy functional of the electron density
journal, June 1992


Introducing PROFESS 2.0: A parallelized, fully linear scaling program for orbital-free density functional theory calculations
journal, December 2010


Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
journal, June 1999


First-principles computation of material properties: the ABINIT software project
journal, November 2002


Linear scaling electronic structure methods
journal, July 1999


Inhomogeneous Electron Gas
journal, November 1964


Higher-order adaptive finite-element methods for Kohn–Sham density functional theory
journal, November 2013


Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials
journal, December 2012


Kinetic energy density functionals for non-periodic systems
journal, February 2002


Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
journal, September 1992


Combining Kohn-Sham and orbital-free density-functional theory for Hugoniot calculations to extreme pressures
journal, December 2014


A homogenization analysis of the field theoretic approach to the quasi-continuum method
journal, August 2011


The Samson phase, β-Mg 2 Al 3 , revisited
journal, June 2007


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


Quasi-continuum orbital-free density-functional theory: A route to multi-million atom non-periodic DFT calculation
journal, April 2007

  • Gavini, Vikram; Bhattacharya, Kaushik; Ortiz, Michael
  • Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 4
  • DOI: 10.1016/j.jmps.2007.01.012

Vacancies and impurities in aluminum and magnesium
journal, September 1995


Orbital-free kinetic-energy functionals for first-principles molecular dynamics
journal, February 1994


Orbital-free kinetic-energy functionals for the nearly free electron gas
journal, November 1998

  • Wang, Yan Alexander; Govind, Niranjan; Carter, Emily A.
  • Physical Review B, Vol. 58, Issue 20
  • DOI: 10.1103/PhysRevB.58.13465

Calculation of the vacancy formation energy in aluminium
journal, January 1989


Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations
journal, September 2012


Iterative Procedures for Nonlinear Integral Equations
journal, October 1965