THEORETICAL CHEMISTRY PART B

Degree course: 
Corso di Second cycle degree in CHEMISTRY
Academic year when starting the degree: 
2018/2019
Year: 
2
Academic year in which the course will be held: 
2019/2020
Course type: 
Supplementary compulsory subjects
Credits: 
4
Period: 
Second semester
Standard lectures hours: 
32
Detail of lecture’s hours: 
Lesson (32 hours)
Requirements: 

Basic Knowledge of quantum mechanics and statistical mechanics

Viva voce exam, including a discussion of a simple simulation program code written by the student.

Assessment: 
Voto Finale

Theory:
Onsager Regression Hypothesis and Time Correlation Functions.
Response Functions and their relevance in Chemistry.
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.
Applications:
Introduction to a programming language (Fortran).
Coding a computer program for classical simulations of simple fluids.
Data analysis from simulations.

Onsager Regression Hypothesis and Time Correlation Functions.
Response Functions and their relevance in Chemistry.
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.

Theory:
Onsager Regression Hypothesis and Time Correlation Functions.
Response Functions and their relevance in Chemistry.
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.
Applications:
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

Frontal Lectures (16 hours). Workshop on computers (24 hours).

Parent course