Published July 13, 2005 | Version v1
Journal article

Multiscale hybrid simulation methods for material systems

  • 1. Cavendish Laboratory, Madingley Road, Cambridge CB3 0HE (United Kingdom)
  • 2. Laboratoire de Physique de la Matiere Condensee et Nanostructures, Batiment Leon Brillouin, Campus de la Doua, Universite Claude Bernard Lyon 1, 43 Boulevard du 11 novembre 1918, 69622 Villeurbanne Cedex (France)
  • 3. Physics Department, King's College London, Strand, London WC2R 2LS (United Kingdom)
  • 4. INFM-DEMOCRITOS National Simulation Centre and Centre of Excellence for Nanostructured Materials (CENMAT), University of Trieste (Italy)

Description

We review recent progress in the field of multiscale hybrid computer simulations of materials, and present an overview of a novel scheme that links arbitrary atomistic simulation techniques together in a truly seamless manner. Rather than constructing a new hybrid Hamiltonian that combines different models, we use a unique short range classical potential and continuously tune its parameters to reproduce the atomic trajectories at the prescribed level of accuracy throughout the system. (topical review)

Availability note (English)

Available online at http://stacks.iop.org/0953-8984/17/R691/cm5_27_R02.pdf or at the Web site for the Journal of Physics. Condensed Matter (ISSN 1361-648X) http://www.iop.org/

Additional details

Publishing Information

Journal Title
Journal of Physics. Condensed Matter
Journal Volume
17
Journal Issue
27
Journal Page Range
p. R691-R703
ISSN
0953-8984
CODEN
JCOMEL

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
36105918
Subject category
S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY;
Descriptors DEI
ACCURACY; COMPUTERIZED SIMULATION; HAMILTONIANS; HYBRID COMPUTERS; INTERACTION RANGE; POTENTIALS; REVIEWS; SOLIDS; TRAJECTORIES
Descriptors DEC
COMPUTERS; DISTANCE; DOCUMENT TYPES; MATHEMATICAL OPERATORS; QUANTUM OPERATORS; SIMULATION