Information Package / Course Catalogue
Material Modeling and Simulation
Course Code: FİZ406
Course Type: Area Elective
Couse Group: First Cycle (Bachelor's Degree)
Education Language: Turkish
Work Placement: N/A
Theory: 2
Prt.: 1
Credit: 3
Lab: 0
ECTS: 4
Objectives of the Course

This course aims to teach the modeling of nanoclusters, crystals and gas molecules and the determination of ground state energies and various physical properties of materials with simulation programs using density functional theory.

Course Content

The history and basic features of density functional theory based on quantum mechanics will be explained. The use of some simulation programs for modeling nano materials and examining their electronic, mechanical and magnetic properties will be taught and calculations will be made.

Name of Lecturer(s)
Prof. Fatih ERSAN
Learning Outcomes
1.Can explain the application areas of quantum mechanics.
2.Can explain the application areas of solid state physics.
3.Can model materials with computer aid.
4.Can explain numerical analysis techniques.
5.Can explain the reasons for the change in the physical properties of nano materials.
6.Can define simulation and software.
Recommended or Required Reading
1.Atomic and Electronic Structure of Solids, Efthimios Kaxiras, Cambridge üniversity press
2.Quantum espresso tutorial, https://www.quantum-espresso.org/tutorials/ https://www.mat3ra.com/news-and-blog-category/releases
3.Introduction to Solid State Physics, Güven Publications, Kittel
4.Solid State Physics, Seçkin publications, Mustafa Dikici
5.Solid State Physics, Nobel Publishing Distribution, Şakir Aydoğan
6.ORCA tutorial https://www.orcasoftware.de/tutorials_orca/
Weekly Detailed Course Contents
Week 1 - Theoretical
Atomic structure of crystals, Bonding in Crystals
Week 2 - Theoretical
The Hamiltonian of solid
Week 3 - Theoretical
Many body problem, the introduction to density funtional theory
Week 4 - Theoretical
Many body problem, the introduction to density funtional theory
Week 5 - Theoretical
Many body problem, the introduction to density funtional theory
Week 6 - Theoretical & Practice
Pseudo potential, k-space (Brillouin zone), Introduction of programs such as Quantum Espresso, ORCA etc.
Week 7 - Theoretical & Practice
Introduction of programs such as Quantum Espresso, ORCA etc.
Week 8 - Theoretical & Practice
Introduction and use of programs such as Quantum Espresso, ORCA etc. (Midterm Exam)
Week 9 - Theoretical & Practice
Introduction and use of programs such as Quantum Espresso, ORCA etc.
Week 10 - Theoretical & Practice
Band structure of crytals, energy levels of molecules, Introduction and use of programs such as Quantum Espresso, ORCA etc.
Week 11 - Theoretical & Practice
Band structure of crytals, energy levels of molecules, Introduction and use of programs such as Quantum Espresso, ORCA etc.
Week 12 - Theoretical & Practice
Point defects, Introduction and use of programs such as Quantum Espresso, ORCA etc.
Week 13 - Theoretical & Practice
Point defects, Introduction and use of programs such as Quantum Espresso, ORCA etc.
Week 14 - Theoretical
Interpreting and presenting the obtained results
Assessment Methods and Criteria
Type of AssessmentCountPercent
Midterm Examination1%30
Attending Lectures14%10
Project1%60
Workload Calculation
ActivitiesCountPreparationTimeTotal Work Load (hours)
Lecture - Theory1066
Lecture - Practice1088
Project160262
Midterm Examination102424
TOTAL WORKLOAD (hours)100
Contribution of Learning Outcomes to Programme Outcomes
PÇ-1
PÇ-2
PÇ-3
PÇ-4
PÇ-5
PÇ-6
PÇ-7
PÇ-8
PÇ-9
PÇ-10
PÇ-11
PÇ-12
PÇ-13
PÇ-14
OÇ-1
4
3
3
3
OÇ-2
4
3
3
3
OÇ-3
2
2
2
3
4
3
3
OÇ-4
2
2
2
OÇ-5
4
3
5
OÇ-6
2
2
3
3
Adnan Menderes University - Information Package / Course Catalogue
2026