Quasicontinuum-like reduction of density functional theory calculations of nanostructures

Journal of Nanoscience and Nanotechnology

Volumn 8, Issue 7, 2008, Pages 3729-3740

  Negrut, Dan ^a   Anitescu, Mihai ^b   El Azab, Anter ^c   Zapol, Peter ^b  

^a Wisconsin Electric Machines and Power Electronics Consortium   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

^c FLORIDA STATE UNIVERSITY   (United States)

Author keywords

Multiscale electronic structure; OFDFT; Quasicontinuum method; Reduced order models; Structure of nano systems

Indexed keywords

MULTISCALE ELECTRONIC STRUCTURE; OFDFT; QUASICONTINUUM METHOD; REDUCED ORDER MODELS; STRUCTURE OF NANO SYSTEMS;

CHEMICAL PROPERTIES; DENSITY (SPECIFIC GRAVITY); ELECTRONIC STRUCTURE; INTERPOLATION; MECHANICAL PROPERTIES; NANOCRYSTALLINE MATERIALS; NANOSTRUCTURED MATERIALS; NANOSTRUCTURES; OPTIMIZATION;

DENSITY FUNCTIONAL THEORY;

ION; NANOMATERIAL; NANOPARTICLE;

ARTICLE; CHEMISTRY; COMPUTER PROGRAM; COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRON; ELECTRONICS; INSTRUMENTATION; METHODOLOGY; NANOTECHNOLOGY; STATISTICAL MODEL; THEORETICAL MODEL;

COMPUTER SIMULATION; CRYSTALLIZATION; ELECTRONICS; ELECTRONS; IONS; MODELS, STATISTICAL; MODELS, THEORETICAL; NANOPARTICLES; NANOSTRUCTURES; NANOTECHNOLOGY; SOFTWARE;

EID: 55949117262     PISSN: 15334880     EISSN: None     Source Type: Journal    
DOI: 10.1166/jnn.2008.013     Document Type: Conference Paper

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