Lecture Notes in Chemistry

Mathematical Models and Methods for Ab Initio Quantum Chemistry

Editors: Defranceschi, M., Le Bris, C. (Eds.)

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About this book

On the occasion of the fourth International Conference on Industrial and Applied Mathematics!, we decided to organize a sequence of 4 minisymposia devoted to the mathematical aspects and the numerical aspects of Quantum Chemistry. Our goal was to bring together scientists from different communities, namely mathematicians, experts at numerical analysis and computer science, chemists, just to see whether this heterogeneous set of lecturers can produce a rather homogeneous presentation of the domain to an uninitiated audience. To the best of our knowledgde, nothing of this kind had never been tempted so far. It seemed to us that it was the good time for doing it, both . because the interest of applied mathematicians into the world of computational chemistry has exponentially increased in the past few years, and because the community of chemists feels more and more concerned with the numerical issues. Indeed, in the early years of Quantum Chemistry, the pioneers (Coulson, Mac Weeny, just to quote two of them) used to solve fundamental equations modelling toy systems which could be simply numerically handled in view of their very limited size. The true difficulty arose with the need to model larger systems while possibly taking into account their interaction with their environment. Hand calculations were no longer possible, and computing science came into the picture.

Table of contents (11 chapters)

  • Is a molecule in chemistry explicable as a broken symmetry in quantum mechanics?

    Sutcliffe, Brian

    Pages 3-15

  • SCF algorithms for HF electronic calculations

    Canc├Ęs, Eric

    Pages 17-43

  • A pedagogical introduction to Quantum Monte-Carlo

    Caffarel, Michel (et al.)

    Pages 45-73

  • On the controllability of bilinear quantum systems

    Turinici, Gabriel

    Pages 75-92

  • Recent mathematical results on the quantum modeling of crystals

    Catto, I. (et al.)

    Pages 95-119

Buy this book

eBook $74.99
price for USA (gross)
  • ISBN 978-3-642-57237-1
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Softcover $99.00
price for USA
  • ISBN 978-3-540-67631-7
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Mathematical Models and Methods for Ab Initio Quantum Chemistry
Editors
  • M. Defranceschi
  • C. Le Bris
Series Title
Lecture Notes in Chemistry
Series Volume
74
Copyright
2000
Publisher
Springer-Verlag Berlin Heidelberg
Copyright Holder
Springer-Verlag Berlin Heidelberg
eBook ISBN
978-3-642-57237-1
DOI
10.1007/978-3-642-57237-1
Softcover ISBN
978-3-540-67631-7
Series ISSN
0342-4901
Edition Number
1
Number of Pages
XII, 244
Number of Illustrations and Tables
18 b/w illustrations
Topics