Electronic Structure Theory (FYST27)
For those who would like to take the oral exam let me know by email your preferred time (after Jan 16).
Monday, Wednesday, time: 10-11, 11-12, 13-14, 14-15, 15-16 (except Wed Feb 1)
Tuesday, Friday, time: 14-15, 15-16, 16-17 (except Friday Feb 3).
Since the exam is partially based on the hand-ins, they should be submitted a few days before the exam.
Introduction meeting Tuesday, Nov 1, 13:15 in Rm C368 followed by first lecture.
Schedule: Lectures will be held in Rm C368, 13:15-15:00
Nov 1, 4, 8, 11, 15, 18, 22, 25, 29
Dec 2, 6, 9, 13, 16
Most physical and chemical properties of a material are determined by its electronic structure. For examples, optical and transport properties, as well as structural properties and many others are dependent on the electronic structure. Study of the electronic structure of materials is therefore forms an important part of research in materials science. Electronic structure theory is very broad and in this course we will focus on theories and methods currently used in realistic electronic structure calculations. Density functional theory is central to modern electronic structure research and it will form a significant part of the course. Band-structure methods, crucial for applying electronic structure theories to calculate the electronic structure of materials, are covered in some details. Most of the methods dealt in the course are based on one-particle (mean field) theories. Many newly synthesised and discovered materials with intriguing properties require more sophisticated treatment beyond mean-field theories. This is beyond the present course but will be touched in a qualitative manner.
Content of the course
· Kvantmekanik FK, FMFN01 (Quantum Mechanics, Advanced Course) (LTH) or Kvantmekanik (Quantum Mechanics) FYSN17 (N-fak)
Tentative outline of the lectures (details of each topic may be found in the lecture notes):
· Week 1: Review of basic symmetries in crystals, occupation number representation
· Week 2: Mean-field theories
· Week 3: Density functional theory
· Week 4: Density functional theory
· Week 5: Pseudopotential, basis functions, band-structure methods
· Week 6: Beyond mean-field theories:
· Week 7: The GW method
The exercise and assignment problems are available here.
Please submit the assignment problems by Jan 23 (Monday) 2017.
The course literature is based on lecture notes.
R. M. Martin "Electronic Structure: Basic Theory and Practical Methods" (Cambridge University Press)
N. W. Ashcroft and N. D. Mermin "Solid State Physics" (Saunders College Publishing)
Density Functional Theory (DFT):
General review of DFT (Jones and Gunnarsson).
Nobel lecture on DFT (Kohn)
Essay on DFT (Kohn)
Theoretical review of DFT (van Leeuwen).
Spin-polarised DFT (von Barth-Hedin).
Error bars for solid-state density functional predictions (Cottenier