Mathematical Models and Methods for AB Initio Quantum Chemistry

ISBN-13: 9783540676317 / Angielski / Miękka / 2000 / 244 str.

Mireille Defranceschi; M. Defranceschi; C. C. Lebris

Opis

The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry to produce homogenous contributions on ab initio quantum chemistry.

Spis treści

General topics: B. Sutcliffe: Is a molecule in chemistry explicable as a broken symmetry in quantum mechanics?- E. Cances: SCF algorithms for HF electronic calculations.- M. Caffarel, R. Assaraf: A pedagogical introduction to Quantum Monte-Carlo.- G. Turinici: On the controllability of bilinear quantum systems. Condensed phases: I. Catto, C. Le Bris, P-L. Lions: Recent mathematical results on the quantum modeling of crystals.- O. Bokanowski, B. Grebert, N.J. Mauser: Local density approximations for the energy of a periodic Coulomb model.- X. Blanc: A mathematical insight into ab initio simulations of the solid phase.- M. Defranceschi, V. Louis-Achille: Examples of hidden numerical tricks in a solid state determination of electronic structure.- B. Mennucci: Quantum mechanical models for systems in solution. Relativistic models: J. Dolbeault, M.J. Esteban, E. Sere: Variational methods in relativistic quantum mechanics.- T. Saue, H.J. Aa. Jensen: Quaternion symmetry of the Dirac equation.