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Electronic Structure Theory (FYST27)
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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
General information
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
- Mean-field
methods: Hartree and Hartree-Fock approximations
- Density functional
theory: The Hohenberg and Kohn theorem, the Kohn-Sham equation,
exchange-correlation energy, exchange-correlation hole, local density
approximation (LDA)
- Pseudopotential
- Band-structure
methods: Plane-wave basis, localised atomic orbitals, tight-binding
method, linearised augmented plane-wave (LAPW), linearised muffin-tin
orbital (LMTO)
- Beyond mean-field
theories: Self-energy and the GW approximation
Recommended prerequisites
·
Kvantmekanik FK, FMFN01 (Quantum Mechanics, Advanced Course) (LTH)
or Kvantmekanik (Quantum Mechanics) FYSN17 (N-fak)
- A basic course in
solid state physics
- Some programming
knowledge
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
Examination
- Home assignments.
- No written exam
Exercises and Assignments
The exercise and assignment problems are available here.
Please submit the assignment problems by Jan 23 (Monday) 2017.
Literature
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)
Articles:
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
)
Ferdi
Aryasetiawan, Mathematical Physics, Professorsgatan 1, B305
Homepage:
http://www.matfys.lth.se/research/elstr