Del 0 - Lecture Notes in Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Häftad, Engelska, 2000

699 kr

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The goal of this volume is to bring together experts on numerical analysis, computer science and chemistry and produce homogenous contributions on ab initio quantum chemistry. The papers from the different communities collected in this volume are written in a language to be comprehensible to the others. This volume is of interest to applied mathematicians and quantum chemists.

Produktinformation

Utgivningsdatum2000-11-16
Mått155 x 235 x 15 mm
Vikt406 g
FormatHäftad
SpråkEngelska
SerieLecture Notes in Chemistry
Antal sidor244
FörlagSpringer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN9783540676317

Tillhör följande kategorier

I General topics.- Is a molecule in chemistry explicable as a broken symmetry in quantum mechanics?.- SCF algorithms for HF electronic calculations.- A pedagogical introduction to Quantum Monte-Carlo.- On the controllability of bilinear quantum systems.- II Condensed phases.- Recent mathematical results on the quantum modeling of crystals.- Local density approximations for the energy of a periodic Coulomb model.- A mathematical insight into ab initio simulations of the solid phase.- Examples of hidden numerical tricks in a solid state determination of electronic structure.- Quantum mechanical models for systems in solution.- III Relativistic models.- Variational methods in relativistic quantum mechanics: new approach to the computation of Dirac eigenvalues.- Quaternion symmetry of the Dirac equation.