Quantum Chemistry, NWIMOL406, 2nd quarter 2018/2019, 3EC
Question hour/vragenuurtje
Thursday, January 9, 13.30h, HG02.032.
Exam
Scheduled on the same time as the molecular physics exam.
Please see the email send via Brightspace.
This book will be used:
J. Kohanoff, Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods, (Cambridge, 2006), ISBN10: 0521815916, ISBN13: 9780521815918.
Lecturers
Teaching assistant: Taha Selim
Lectures
(Read the book Chapters that are given below)
 Week 1, November 59, HartreeFock theory I
Kohanoff: Chapter 33.1
 Slaterdeterminant
 Antisymmetrizer
 SlaterCondon rules
Lecture slides
 Week 2, HartreeFock theory II
Kohanoff: Chapter 33.1
 Lagrange multiplier method
 Fockmatrix
Lecture slides
 Week 3 HartreeFock theory III, basis sets
 Roothaan, double counting, Koopmans
 STO and GTO basis
Lecture slides
 Week 4. Towards Density Functional Theory
 HartreeFock for the uniform electron gas
Lecture slides
notes (week4)
 Week 5 Density Functional Theory
Kohanoff: 4.24.2.4, 4.3.1, 5.15.1.2
 The HohenbergKohn Theorems
 KohnSham equations
 Local density approximation (LDA)
 Exchangecorrelation 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, postHartree Fock
Kohanoff: 3.2, 3.2.1, 3.2.2, 3.2.3
 Configuration interaction
 Coupled cluster
 MøllerPlesset
 multireference 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
 Week 5
 Week 6 and 7
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
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Last updated: 5Nov2019