Mathematical Models and Methods for Ab Initio Quantum Chemistry

Häftad, Engelska, 2000

Del 74 i serien Lecture Notes in Chemistry

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Beskrivning

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

Utgivningsdatum:2000-11-16
Mått:155 x 235 x 15 mm
Vikt:406 g
Format:Häftad
Språk:Engelska
Serie:Lecture Notes in Chemistry
Antal sidor:244
Förlag:Springer-Verlag Berlin and Heidelberg GmbH & Co. KG
ISBN:9783540676317

Utforska kategorier

Innehållsförteckning

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.