• Prospectus
• Schedule

Material:

• Lecture slides (all weeks)
• Lecture notes (weeks 4, 5, and 6)
• Problems and answers (all weeks)
• Book: J. Kohanoff, Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, (Cambridge, 2006), ISBN-10: 0521815916, ISBN-13: 978-0521815918.

What we will do:

• Lecture (hoorcollege, weeks 1-7): Gilles de Wijs, HG00.308
• Problems (werkcollege, weeks 1-7): Tom Speelman, HG00.308
• Computer exercises (practicum, weeks 3, 5-7): Tom Speelman and Gilles de Wijs, HG00.206

On Brightspace:

• Recorded zoom lectures of the year before last year made availabe in weekly installments, see "Content".
• Submitting report of computer assignments, see "Activities/Assignments". Details will appear are on this page below.

Lectures & Problems (werkcollege)

• Week 1, November 8-12, Hartree-Fock theory I: Slaterdeterminant, Antisymmetrizer, Slater-Condon rules
  Lecture slides (2022), Kohanoff: Chapter 3-3.1
  Problems & Answers (Coulomb and exchange integrals, energy expressions)
  
  
• Week 2, November 15-19, Hartree-Fock theory II: Lagrange multiplier method, Fock-matrix
  Lecture slides (2022), Kohanoff: Chapter 3-3.1
  Problems & Answers (Lagrange undetermined multiplier method & HF equations for two electrons)
  
  
• Week 3, November 22-26, Hartree-Fock theory III & basis sets: Roothaan, double counting, Koopmans & STO and GTO basis
  Lecture slides (2022),
  Problems & Answers (Basis sets, see also: EMSL basis set exchange)
  
  
• Week 4, November 29-December 3, Towards Density Functional Theory: Hartree-Fock for the uniform electron gas
  Lecture slides (2022), notes (week4)
  Problems & Answers (HF uniform electron gas)
  
  
• Week 5, December 6-10, Density Functional Theory: The Hohenberg-Kohn Theorems, Kohn-Sham equations, Local density approximation (LDA), Exchange-correlation hole
  Lecture slides (2021), notes (weeks 4 & 5), Kohanoff: 4.2-4.2.4, 4.3.1, 5.1-5.1.2
  Problems & Answers (Functionals, external potentials, double counting, eigenvalues)
  
  
• Week 6, December 13-17, Density Functional Theory: LSDA, Generalized Gradient Approximation(s), Hybrid Functionals, Discussion of computer assignments
  Lecture slides (2022), notes (weeks 4 & 5 & 6), Kohanoff: 5.2, 5.2.1, 5.4, (6.2)
  Problems & Answers (Rehearsing basis sets and DFT)
  
  
• Week 7, December 20-23, Correlation, post-Hartree Fock: Configuration interaction, Coupled cluster, Møller-Plesset, multi-reference methods
  Lecture slides (2022), Kohanoff: 3.2, 3.2.1, 3.2.2, 3.2.3
  Problems & Answers
  
  
• Example exam & Answers (beware: an example when the subjects of the 7nd week were not yet part of the course)

Computer exercises and assignments

• Week 3: Getting acquainted with the software, how to use, basic skills.
  • How to work from campus, from home and practicalities
  • NWChem exercise
  • The methane molecule
  • Enediyne and para-benzene
• Week 4: Not on November 30.
• Week 5: Learning more on using software, how to use, what it can calculate and what that means. Might return in the exam.
  • DFT primer
• Week 6 and 7: Two assignments.
  The calculations have to be done individually, but further you can help each other and discuss as much as you like.
  You will have to write a report on the assignments. The report has to be written individually and needs to submitted as pdf files(s) via brightspace (activities/assignments), ultimately on January 27, 2023.
  • Guidelines for report
  • Assignment 1: transition state (S_N2 reaction)
  • Assignment 2: properties (NMR chemical shifts)

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