Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
type: Item
instance of: scholarly article
title: Quasi-continuum orbital-free density-functional theory: a route to multi-million atom non-periodic DFT calculation
zbMATH Open document ID: 1162.74314
author: Vikram Gavinia
author: Kaushik Bhattacharya
author: M. Ortiz
published in: Journal of the Mechanics and Physics of Solids
publication date: 2009-06-02T00:00:00Z
Mathematics Subject Classification ID: 74A25
Mathematics Subject Classification ID: 74E15
Mathematics Subject Classification ID: 74S05
zbMATH DE Number: 5560653
zbMATH Keywords: Quasi-continuum
zbMATH Keywords: Density-functional theory (DFT)
zbMATH Keywords: Finite-elements
zbMATH Keywords: Calculus of variations
zbMATH Keywords: Vacancies in aluminium
MaRDI profile type: Publication
cites work: Simplicial grid refinement: On Freudenthal's algorithm and the optimal number of congruence classes
cites work: From molecular models to continuum mechanics
cites work: Q4531674
cites work: The finite element methods for elliptic problems.
cites work: The force on an elastic singularity
cites work: Erratum: Prediction of Dislocation Nucleation during Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method
cites work: Corrigendum to ``Non-periodic finite-element formulation of orbital-free density functional theory'' [Journal of the Mechanics and Physics of Solids 55, 669-696 (2007; Zbl 1162.74461)]
cites work: An analysis of the quasicontinuum method
description: scientific article; zbMATH DE number 5560653