The course is suggested for second-year students. Prerequisites are the knolwedge of fundamentals of mathematical analysis and linear algebra.
The course is a wide-ranging introduction - first principles to advanced virtual-reality tools - to modern theoretical and computational chemistry. After introducing the physics of molecular systems and the separability of the electronic and nuclear motions, focus will be made on the resolution of the molecular electronic-structure problem through the Hartree-Fock (HF) model. The HF problem, the resolution of which is at the heart of many, more advanced theoretical methods, will be thoroughly examined in its aspects of both theory and computation. The course will be completed by a brief introduction to density-functional theory, an overview on the nuclear-motion problem, and an introduction to scientific programming.
The course aims at providing the grounds for a critical understanding of the models, methods and tools of modern theoretical and computational chemistry. At the end of the course, the students will have gained familiarity with key concepts and with the mathematical/computational machinery at the basis of a theoretical modeling of the physics of molecular systems.
Attila Szabo, Neil S. Olstund, Modern quantum chemistry: introduction to advanced electronic structure theory, Mineola, Dover, 1996.
Albert Messiah, Quantum mechanics, New York, Dover, 2014.