Mathematical models and methods for ab initio quantum chemistry

Front Matter....Pages i-xi
Front Matter....Pages 1-1
Is a molecule in chemistry explicable as a broken symmetry in quantum mechanics?....Pages 3-15
SCF algorithms for HF electronic calculations....Pages 17-43
A pedagogical introduction to Quantum Monte-Carlo....Pages 45-73
On the controllability of bilinear quantum systems....Pages 75-92
Front Matter....Pages 93-93
Recent mathematical results on the quantum modeling of crystals....Pages 95-119
Local density approximations for the energy of a periodic Coulomb model....Pages 121-131
A mathematical insight into ab initio simulations of the solid phase....Pages 133-158
Examples of hidden numerical tricks in a solid state determination of electronic structure.....Pages 159-169
Quantum mechanical models for systems in solution....Pages 171-208
Front Matter....Pages 209-209
Variational methods in relativistic quantum mechanics: new approach to the computation of Dirac eigenvalues....Pages 211-226
Quaternion symmetry of the Dirac equation....Pages 227-246
Back Matter....Pages 245-248