An introduction to atomistic simulation methods

Dove, M. T. (2008) An introduction to atomistic simulation methods. Seminarios de la Sociedad Española de Mineralogía, 4 (Comput). pp. 7-37. ISSN 1698-5478

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Various methods for simulating materials and minerals at an atomic level are reviewed, including lattice energy relaxation, lattice dynamics, molecular dynamics and Monte Carlo methods, and including also the use of empirical interatomic potentials and ab-initio quantum mechanical methods. A small number of diverse applications are described. Approaches to job and data management are also discussed.

Item Type: Article
Uncontrolled Keywords: 09AREP; IA58;
Subjects: 03 - Mineral Sciences
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Seminarios de la Sociedad Española de Mineralogía
Volume: 4
Page Range: pp. 7-37
Depositing User: Sarah Humbert
Date Deposited: 16 Oct 2009 17:01
Last Modified: 23 Jul 2013 09:56

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