Hartree-Fock method. Electron correlation energy. Post Hartree-Fock methods. Configuration interaction. Density functional theory. Calculation of structural and spectroscopic properties with quantum chemistry methods. Statistical ensembles. Classical molecular dynamics simulations. Ab initio molecular dynamics simulations. Calculation of structural, dynamic and spectroscopic properties of complex systems with classical and ab initio molecular dynamics simulations.
A. Szabo, N. S. Ostlund, "Modern Quantum Chemistry", Dover (1996)
C. J. Cramer, "Essentials Of Computational Chemistry", Wiley (2004)
M. P. Allen, D. J. Tildesley, "Computer Simulation of Liquids", Oxford University Press (2017)
D. Frenkel, B. Smit, "Understanding Molecular Simulation", Academic Press (2001)
Learning Objectives
The aim of the course is to provide a knowledge of theoretical and computational methods for the study and interpretation of structural, dynamic and spectroscopic properties of molecules, materials and biological systems.
Hartree-Fock method. Closed and open shell systems (RHF and UHF). Basis sets. Electron correlation energy. Post Hartree-Fock methods. Configuration interaction. Møller-Plesset perturbation theory and Coupled Cluster methods. Density functional theory. Hohenberg and Kohn theorems. Kohn-Sham equations. Exchange and correlation functionals. Calculation of structural and spectroscopic properties with quantum chemistry methods.
Statistical Ensembles: NVE, NVT, NpT. Force fields. Classical molecular dynamics simulations. Ab initio molecular dynamics simulations: Born-Oppenheimer and Car-Parrinello molecular dynamics. QM/MM methods. Calculation of structural, dynamic and spectroscopic properties of complex systems with classical and ab initio molecular dynamics simulations.