Information Package / Course Catalogue
Quantum Chemistry of Solid
Course Code: FZK610
Course Type: Area Elective
Couse Group: Third Cycle (Doctorate Degree)
Education Language: Turkish
Work Placement: N/A
Theory: 3
Prt.: 0
Credit: 3
Lab: 0
ECTS: 8
Objectives of the Course

The lecture deals with the basic concepts of the theory and calculations of electronic structure of solids.

Course Content

Crystal structure, discrete and continuous groups, Basic concepts of quantum physics and chemistry, Principles of methods for electronic structure calculations, Electronic structure calculations for surfaces and interfaces.

Name of Lecturer(s)
Learning Outcomes
1.After completion of the course student will be able to understand the connections between the electronic structure and technologically important properties of solids
2.To perform electronic calculations for simpler systems structure
3.To use the results of such calculations to analyze the connection between structure and properties of solids (structure-property relations).
4.To be able to calculate the ground states of simple lattices by using strong bound approximation.
5.To be able to explain how the chemical bounds occur and the causes of variations.
6.To be able to write the ground state configurations of elements by using the Hund rule.
Recommended or Required Reading
1.Introduction to the quantum chemistry of solids,C. M. Quinn
2.Physical Chemistry, P. Atkins and J. De Paul
3.The physics and chemistry of solids, S. Elliott, S. R. Elliott
Weekly Detailed Course Contents
Week 1 - Theoretical
Basic concepts of quantum physics and chemistry
Week 2 - Theoretical
Symmetry of Periodic Solids
Week 3 - Theoretical
LCAO Hartree-Fock and Density Functional Methods
Week 4 - Theoretical
Space groups and crystal structure
Week 5 - Theoretical
Irreducible representations of space groups
Week 6 - Theoretical
Representations of point and space groups
Week 7 - Theoretical
Use of the space symmetry groups in LCAO methods
Week 8 - Theoretical
Use of the space symmetry groups in LCAO methods, Midterm
Week 9 - Theoretical
Hartree-Fock-Roothaan LCAO method for periodic solid
Week 10 - Theoretical
DFT LCAO methods for periodic solids
Week 11 - Theoretical
Band structure, optical properties and density of states in bulk crystals
Week 12 - Theoretical
Crystal structure optimization in LCAO method
Week 13 - Theoretical
Chemical bonding in periodic solids
Week 14 - Theoretical
Point defects in ionic solids
Assessment Methods and Criteria
Type of AssessmentCountPercent
Attending Lectures14%28
Assignment14%14
Quiz2%8
Midterm Examination1%20
Final Examination1%30
Workload Calculation
ActivitiesCountPreparationTimeTotal Work Load (hours)
Lecture - Theory1493168
Assignment24110
Midterm Examination1538
Final Examination1538
TOTAL WORKLOAD (hours)194
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
4
5
4
3
3
4
2
3
OÇ-2
3
4
3
4
5
4
3
4
OÇ-3
5
4
4
4
3
4
3
4
OÇ-4
4
3
4
4
3
4
3
3
OÇ-5
5
4
5
3
4
3
4
4
OÇ-6
4
5
4
3
4
3
3
3
Adnan Menderes University - Information Package / Course Catalogue
2026