Obligatory course in MSc Chemistry – Energy & Sustainability, elective course MSc Chemistry, MSc Life Science and Technology
The course introduces the theory and implementation of modern computational techniques in physical chemistry. The aim is to give an insight to the range of applicability of the various methods as well as the approximations involved. Main topics: Born-Oppenheimer approximation, the variational principle, Molecular Orbital approximation, Hartree-Fock, Configuration Interaction, Density Functional Theory (DFT), Molecular Mechanics, Molecular Dynamics (MD) simulations, Car-Parrinello MD, quantum-mechanics molecular-mechanics methods.
C.J. Cramer, “Essentials of Computational Chemistry: Theories and Models”, 2nd edition; handouts; articles