Computational chemistry from the perspective of numerical analysis. (English) Zbl 1119.65390

Le Bris, Claude

Acta Numerica 14, 363-444 (2005).

Summary: We present the field of computational chemistry from the standpoint of numerical analysis. We introduce the most commonly used models and comment on their applicability. We briefly outline the results of mathematical analysis and then mostly concentrate on the main issues raised by numerical simulations. A special emphasis is laid on recent results in numerical analysis, recent developments of new methods and challenging open issues.

MSC:

65M60	Finite element, Rayleigh-Ritz and Galerkin methods for initial value and initial-boundary value problems involving PDEs
35K55	Nonlinear parabolic equations
80M10	Finite element, Galerkin and related methods applied to problems in thermodynamics and heat transfer
80A32	Chemically reacting flows

Keywords:

computational chemistry