Syllabus
Adiabatic and Born-Oppenheimer approximation. Variational method. Stationary perturbation theory. Hellmann-Feynman theorem. Moment of momentum. Spin custom functions.
Hartree-Fock method. Model of independent particles. Slater-Condon rules. Hartree-Fock-Roothaan equations. Population analysis. Atomic orbital bases.
Correlation energy. Configuration interactions. Moeller-Plesset perturbation theory. Coupled clusters. Multireference methods.
Density functional theory. Hohenberg-Kohn theorems. Kohn-Sham equations. Exchange and correlation functionals.
Pseudopotentials. Relativistic effects. Periodic models.
Stationary points on the potential energy hyperlinks.
Semiempirical methods and intermolecular potentials.
Calculations of physical and chemical properties.
Annotation
The lecture introduces students to the basic concepts, models and methods of molecular modeling (with the main emphasis on quantum chemistry) at a level that would allow students to apply these methods to solve specific problems. In addition to theory, students learn to work with quantum-chemical software.
The lecture is intended especially for students who want to deal with molecular modeling.