Information Package / Course Catalogue
Density Functional Theory
Course Code: FZK530
Course Type: Area Elective
Couse Group: Second Cycle (Master's Degree)
Education Language: Turkish
Work Placement: 
Theory: 3
Prt.: 0
Credit: 3
Lab: 0
ECTS: 8
Objectives of the Course

Students acquire advanced knowledge on the basis of density-functional theory and the basics of solid state physics.

Course Content

Fundamentals of DFT, Summary of basic quantum mechanics, historic origin of DFT, Further plane wave-based DFT methods

Name of Lecturer(s)
Assoc. Prof. Yelda KADIOĞLU
Learning Outcomes
1.To be able to understand to role of symmetry in physics and chemistry and how to use group tables;
2.To be able to learn how to compute molecular structure, molecular orbitals, energy levels and spectra;
3.To be able to understand vibrational and electronic spectra in terms of symmetry and to connect real spectra with the computations they have performed
4.To be able to write the Hamiltonian of a system in terms of the density and know the meaning of each energy term.
5.To be able to calculate the ground state energy by means of the variation method.
6.To be able to know the advantages and disadvantages of the solutions which are obtained by using the plane wave.
7.To be able to know the usage of force, pressure and Hellman-Feynman theorem in density functional.
Recommended or Required Reading
1.Electronic Structure : Basic Theory and Practical Methods, Richard Martin
2.Methods of Electronic Structure Calculations Micheal Springborg
Weekly Detailed Course Contents
Week 1 - Theoretical
Preliminary topics : variational principle, solid state concepts, the many-body Hamiltonian, Born-Oppenheimer approximation
Week 1 - Preparation Work
Micheal Springborg, 2000. Methods of Electronic Structure Calculations.West Sussex: John Wiley & Sons Ltd. (p1-66)
Week 2 - Theoretical
The Hartree-Fock approach
Week 2 - Preparation Work
Micheal Springborg, 2000. Methods of Electronic Structure Calculations.West Sussex: John Wiley & Sons Ltd. (p82-109)
Week 3 - Theoretical
Hamiltonian in terms of density, Hohenberg-Kohn theorems, Kohn-Sham formalism
Week 3 - Preparation Work
Micheal Springborg, 2000. Methods of Electronic Structure Calculations.West Sussex: John Wiley & Sons Ltd. (p123-144)
Week 4 - Theoretical
Exchange and correlations : LDA and GGA approximations
Week 4 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press (p152-170)
Week 5 - Theoretical
Pseudopotentials
Week 5 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press (p152-170)
Week 6 - Theoretical
Plane-wave formalism
Week 6 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p236-241)
Week 7 - Theoretical
Tricks for self-consistent solution of the Kohn-Sham system
Week 7 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p119-150)
Week 8 - Theoretical
Tricks for self-consistent solution of the Kohn-Sham system , Midterm Exam
Week 9 - Theoretical
Forces, stress and the Hellman-Feynman theorem
Week 9 - Preparation Work
Micheal Springborg, 2000. Methods of Electronic Structure Calculations.West Sussex: John Wiley & Sons Ltd. (p298-309)
Week 10 - Theoretical
How to deal with the ions : Ewald sum
Week 10 - Preparation Work
Micheal Springborg, 2000. Methods of Electronic Structure Calculations.West Sussex: John Wiley & Sons Ltd. (p434-450)
Week 11 - Theoretical
Application of DFT with examples, PWSCF
Week 11 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p365-380)
Week 12 - Theoretical
Speacialized topic
Week 12 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p380-420)
Week 13 - Theoretical
Exchange-correlation functionals
Week 13 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p186-200)
Week 14 - Theoretical
Density functional, perturbation theory
Week 14 - Preparation Work
Richard M. Martin, 2004. Electronic Structure : Basic Theory and Practical Methods. Cambridge: Cambridge University Press(p186-200)
Assessment Methods and Criteria
Type of AssessmentCountPercent
Midterm Examination1%20
Final Examination1%30
Quiz2%8
Attending Lectures14%28
Assignment14%14
Workload Calculation
ActivitiesCountPreparationTimeTotal Work Load (hours)
Lecture - Theory14103182
Midterm Examination1538
Final Examination17310
TOTAL WORKLOAD (hours)200
Contribution of Learning Outcomes to Programme Outcomes
PÇ-1
PÇ-2
PÇ-3
PÇ-4
PÇ-5
PÇ-6
PÇ-7
PÇ-8
OÇ-1
3
4
3
2
2
3
1
2
OÇ-2
3
3
3
2
2
3
1
2
OÇ-3
3
4
3
2
2
2
1
2
OÇ-4
4
4
3
2
2
3
3
2
OÇ-5
3
3
4
3
2
3
1
3
OÇ-6
3
4
4
3
2
1
3
3
OÇ-7
3
3
5
4
3
3
3
2
Adnan Menderes University - Information Package / Course Catalogue
2026