Mathematical and numerical analysis for molecular simulation: accomplishments and challenges
Claude Le Bris
CERMICS - ENPC, Marne La Vallée, France
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Abstract
Molecular simulation is explored from the mathematical viewpoint. The field comprises computational chemistry and molecular dynamics. A variety of mathematical and numerical questions raised is reviewed. Placing the models and the techniques employed for simulation on a firm mathematical ground is a difficult task, which has begun decades ago. The time is right for assessing the field, and the issues and challenges ahead.