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Mathematical models and methods for ab initio quantum chemistry

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Cover of 'Mathematical models and methods for ab initio quantum chemistry'

Table of Contents

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    Book Overview
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    Chapter 1 Is a molecule in chemistry explicable as a broken symmetry in quantum mechanics?
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    Chapter 2 SCF algorithms for HF electronic calculations
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    Chapter 3 A pedagogical introduction to Quantum Monte-Carlo
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    Chapter 4 On the controllability of bilinear quantum systems
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    Chapter 5 Recent mathematical results on the quantum modeling of crystals
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    Chapter 6 Local density approximations for the energy of a periodic Coulomb model
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    Chapter 7 A mathematical insight into ab initio simulations of the solid phase
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    Chapter 8 Examples of hidden numerical tricks in a solid state determination of electronic structure.
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    Chapter 9 Quantum mechanical models for systems in solution
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    Chapter 10 Variational methods in relativistic quantum mechanics: new approach to the computation of Dirac eigenvalues
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    Chapter 11 Quaternion symmetry of the Dirac equation
Attention for Chapter 9: Quantum mechanical models for systems in solution
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