THEORETICAL CHEMISTRY PART A

A.A. di erogazione 2021/2022
Insegnamento opzionale

Laurea Magistrale in CHIMICA
 (A.A. 2020/2021)
Anno di corso: 
2
Tipologia di insegnamento: 
A scelta dello studente
Settore disciplinare: 
CHIMICA FISICA (CHIM/02)
Crediti: 
4
Ciclo: 
Primo Semestre
Ore di attivita' frontale: 
32
Dettaglio ore: 
Lezione (32 ore)

Pertubation Theory, Fermi Golden Rule.Onsager Regression Hypothesis and Time Correlation Functions.
Response Functions and their relevance in Chemistry. Density Functional Theory.
Hohenberg and Kohn Theorem, Kohn-Sham Equations.
Interatomic and intermolecular potential energy functions. Their applications in molecular simulations approaches.
Integration of classical equation of motion (molecular dynamics).
Metropolis algorithm.
Unified approach of Molecular Dynamics and Density Functional Theory.

Introduction to a programming language (Fortran).
Coding a computer program for classical simulations of simple fluids.
Data analysis from simulations.

Lecture notes and scientific articles

Contact hours: any day by appointment via e-mail.