Quantum Chemistry, NWI-MOL406, 2nd quarter 2018/2019, 3EC

• Prospectus
• Schedule

Exam

This book will be used:

Lecturers

Lectures

• Week 1, November 5-9, Hartree-Fock theory I
  Kohanoff: Chapter 3-3.1
  • Slaterdeterminant
  • Antisymmetrizer
  • Slater-Condon rules
  Lecture slides
• Week 2, Hartree-Fock theory II
  Kohanoff: Chapter 3-3.1
  • Lagrange multiplier method
  • Fock-matrix
  Lecture slides
• Week 3 Hartree-Fock theory III, basis sets
  
  • Roothaan, double counting, Koopmans
  • STO and GTO basis
  Lecture slides
• Week 4. Towards Density Functional Theory
  
  • Hartree-Fock for the uniform electron gas
  Lecture slides
  notes (week4)
• Week 5 Density Functional Theory
  Kohanoff: 4.2-4.2.4, 4.3.1, 5.1-5.1.2
  • The Hohenberg-Kohn Theorems
  • Kohn-Sham equations
  • Local density approximation (LDA)
  • Exchange-correlation hole
  Lecture slides
  notes (weeks 4 & 5)
• Week 6 Density Functional Theory
  Kohanoff: 5.2, 5.2.1, 5.4, (6.2)
  • LSDA
  • Generalized Gradient Approximation(s)
  • Hybrid Functionals
  • Maybe: Discussion of computer assignments
  Lecture slides
  notes (weeks 4 & 5 & 6)
• Week 7 Correlation, post-Hartree Fock
  Kohanoff: 3.2, 3.2.1, 3.2.2, 3.2.3
  • Configuration interaction
  • Coupled cluster
  • Møller-Plesset
  • multi-reference methods
  Lecture slides
  

Exercises

• Week 1, Exercises & Answers, Coulomb and exchange integrals, energy expressions
• Week 2, Exercises & Answers, Lagrange undetermined multiplier method & HF equations for two electrons
• Week 3, Exercises & Answers, Basis sets (see also: EMSL basis set exchange)
• Week 4, Exercises & Answers, HF uniform electron gas
• Week 5, Exercises & Answers, Functionals, external potentials, double counting, eigenvalues
  
• Week 6, Exercises & Answers, Rehearsing basis sets and DFT
• Week 7, Exercises & Answers, An old exam... The final problem, that was not part of this particular exam, is about week 7.

Computer exercises and assignments

• Week 4
  • NWCHEM exercise
  • Quick tests: The methane molecule
  • Enediyne and para-benzene
• Week 5
  • DFT primer
• Week 6 and 7
  
  • Guidelines for report
  • Assignment 1: transition state (S_N2 reaction)
  • Assignment 2: properties (NMR chemical shifts)
  Please note: Everyone should write her/his report(s) by his/herself, and have done the calculations. Further you can discuss with your colleagues as much as you like.
  Deadline for submitting report(s) via Brightspace: January 29 (23.59h).
  In order to submit:
  • select this course in Brightspace,
  • select "Assignments" from the "Activities" menu,
  • follow the link "Hand in computer assignment report(s)",
  • use the "Add a File" button to submit your pdf(s).
  Keep a copy for your own archive.

Additional material

• Undetermined multiplier method of Lagrange
• Lecture notes group theory
• A classic: Attila Szabo and Neil S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, 1996)
• (In Dutch): diktaat moleculaire quantum mechanica (P. E. S. Wormer en A. van der Avoird)
• R.O. Jones and O. Gunnarsson, The density functional formalism, its applications and prospects, Rev. Mod. Phys. (1989) 61:689