Computational Materials Science
The goal of Computational Materials Science is to report on results that provide new
insights into or significantly expand our understanding of, the properties
of materials or phenomena associated with their design, synthesis,
processing, characterization, and utilization. Computational methods play a
central role in materials science and chemistry. All aspects of modern materials modeling are of
interest, including quantum chemical methods, density functional theory
(DFT), semi-empirical and classical approaches, statistical mechanics,
atomic-scale simulations, mesoscale modeling, and phase-field techniques. At
present, most of the researchers are engaged in the development and application
of methods to compute the atomic and electronic structure of materials.
Recent applications include materials for electronic applications, nano-electromechanics,
and energy.
