Quantum Chemistry, NWIMOL406, 2nd quarter 2022/2023, 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, HG00.308
 Problems (werkcollege, weeks 17): Tom Speelman, HG00.308
 Computer exercises (practicum, weeks 3, 57): Tom Speelman and Gilles de Wijs, HG00.206
 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 812, HartreeFock theory I:
Slaterdeterminant,
Antisymmetrizer,
SlaterCondon rules
Lecture slides (2022),
Kohanoff: Chapter 33.1
Problems & Answers
(Coulomb and exchange integrals, energy expressions)
 Week 2, November 1519, HartreeFock theory II:
Lagrange multiplier method,
Fockmatrix
Lecture slides (2022),
Kohanoff: Chapter 33.1
Problems & Answers
(Lagrange undetermined multiplier method & HF equations for two electrons)
 Week 3, November 2226, HartreeFock 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 29December 3, Towards Density Functional Theory:
HartreeFock for the uniform electron gas
Lecture slides (2022),
notes (week4)
Problems & Answers
(HF uniform electron gas)
 Week 5, December 610, Density Functional Theory:
The HohenbergKohn Theorems,
KohnSham equations,
Local density approximation (LDA),
Exchangecorrelation hole
Lecture slides (2021),
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 1317, 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 2023, Correlation, postHartree Fock:
Configuration interaction,
Coupled cluster,
MøllerPlesset,
multireference 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
We will start in the 3rd week, i.e. on November 23, Wednesday afternoon in HG00.206. We'll use ubuntu.
We have practical sessions in the 3rd (November 23), 5th (December 7), 6th (December 14) and 7nd (December 21) week.

Week 3: Getting acquainted with the software, how to use, basic skills.

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.

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.
Additional material
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Last updated: November 1, 2022