Mathematical and numerical analysis for molecular simulation: accomplishments and challenges

• Autores: Claude Le Bris
• Localización: Proceedings oh the International Congress of Mathematicians: Madrid, August 22-30,2006 : invited lectures / coord. por Marta Sanz Solé, Javier Soria de Diego, Juan Luis Varona Malumbres, Joan Verdera, Vol. 3, 2006, ISBN 978-3-03719-022-7, págs. 1507-1522
• Idioma: inglés
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• Resumen

  • 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.