This text is designed as a practical introduction to quantum chemistry. Quantum chemistry is applied to explain and predict molecular …
Graduate-level text explains modern in-depth approaches to the calculation of the electronic structure and properties of molecules. Hartree-Fock approximation, electron …
Density Functional Theory (DFT) has firmly established itself as the workhorse for atomic-level simulations of condensed phases, pure or composite …
Over the last twenty years, developments of the ab initio metho dologies and of the computing capacities have progressively turned …
