THEORETICAL CHEMISTRY PART B
- Overview
- Assessment methods
- Learning objectives
- Contents
- Full programme
- Bibliography
- Teaching methods
Basic Knowledge of quantum mechanics and statistical mechanics
Viva voce exam, including a discussion of a simple simulation program code written by the student.
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).