Le Bris, Claude Computational chemistry from the perspective of numerical analysis. (English) Zbl 1119.65390 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. Cited in 1 ReviewCited in 22 Documents 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 PDF BibTeX XML Cite \textit{C. Le Bris}, Acta Numerica 14, 363--444 (2005; Zbl 1119.65390) Full Text: DOI