Theoretical and computational tools for chemists

Aim

The course discusses theory and principles of thermodynamics, density functional theory (DFT), time dependent density functional theory and molecular dynamics (MD) simulations at an advanced level, from a molecule-centered perspective for DFT and a polymer-centered perspective for MD. The course aims to provide course participants with in-depth knowledge in molecular modelling and simulations, as well as how these techniques can be used and combined to explain and predict the structural, morphological and spectral properties of the different molecules. After completing the course, the student is expected to be able to:

• choose suitable computational methods for prediction of structural and spectral properties of molecules
• utilize molecular dynamics for understanding morphological properties of polymers and bulk materials
• apply basic principles of thermodynamics with respect to molecular dynamics simulations
• independently use basic software for DFT and MD simulations

Content

THERMODYNAMICS:

• The laws of thermodynamics, entropy, Helmholtz and Gibbs energies, phase diagrams, thermodynamic description of mixtures.

DENSITY FUNCTIONAL THEORY (DFT):

• What is density functional theory (DFT)? The basic formalism of DFT and choosing a functional for quantum-chemical calculations. Principles of time-dependent (TD) DFT and relation to spectroscopic observables.

MOLECULAR DYNAMICS (MD):

• Introduction to MD simulations, basic statistical mechanics, force fields in MD, free energy calculations, enhanced sampling, coarse-grained MD (CGMD), polymer simulations, ab initio MD (AIMD).