Quantum Chemistry, NWIMOL406, 2nd quarter 2023/2024, 3EC
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), ISBN10: 0521815916, ISBN13: 9780521815918.
What we will do:
 Lecture (hoorcollege, weeks 17): Gilles de Wijs, HG00.310
 Problems (werkcollege, weeks 17): Tom Speelman, HG00.065
 Computer exercises (practicum, weeks 47, starting November 29): Tom Speelman and Gilles de Wijs, HG00.023
 Recorded zoom lectures of the year before 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 610, HartreeFock theory I:
Slaterdeterminant,
Antisymmetrizer,
SlaterCondon rules
Lecture slides (updated for 2023),
Kohanoff: Chapter 33.1
Problems & Answers
(Coulomb and exchange integrals, energy expressions)
 Week 2, November 1317, HartreeFock theory II:
Lagrange multiplier method,
Fockmatrix
Lecture slides (2023),
Kohanoff: Chapter 33.1
Problems & Answers
(Lagrange undetermined multiplier method & HF equations for two electrons)
 Week 3, November 2024, HartreeFock theory III & basis sets:
Roothaan, double counting, Koopmans &
STO and GTO basis
Lecture slides (2023),
Problems & Answers
(Basis sets, see also: EMSL basis set exchange)
 Week 4, November 27December 1, Towards Density Functional Theory:
HartreeFock for the uniform electron gas
Lecture slides (2023),
notes (week4)
Problems & Answers
(HF uniform electron gas)
 Week 5, December 48, Density Functional Theory:
The HohenbergKohn Theorems,
KohnSham equations,
Local density approximation (LDA),
Exchangecorrelation hole
Lecture slides,
notes (weeks 4 & 5),
Kohanoff: 4.24.2.4, 4.3.1, 5.15.1.2
Problems & Answers
(Functionals, external potentials, double counting, eigenvalues)
 Week 6, December 1115, Density Functional Theory:
LSDA,
Generalized Gradient Approximation(s),
Hybrid Functionals,
Discussion of computer assignments
Lecture slides,
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 1822, Correlation, postHartree Fock:
Configuration interaction,
Coupled cluster,
MøllerPlesset,
multireference methods
Lecture slides,
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 and all exams were still 3 hours)
Computer exercises and assignments
We will start in the 4th week, i.e. on November 29, Wednesday afternoon in HG00.023. We'll use ubuntu.
We have practical sessions in the 4th (November 29), 5th (December 6), 6th (December 13) and 7nd (December 20) week.

Week 4: Getting acquainted with the software, how to use, basic skills.

Week 5: Learning more on using software, how to use, what it can calculate and what that means. Might return in the exam.

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 by yourself (no chat or other AI) and needs to submitted as pdf files(s) via brightspace (activities/assignments), ultimately on January 28, 2024.
Additional material
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Last updated: November 6, 2023