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Information
| Code | FK719 |
| Name | Density Functional Theory |
| Term | 2024-2025 Academic Year |
| Semester | . Semester |
| Duration (T+A) | 3-0 (T-A) (17 Week) |
| ECTS | 6 ECTS |
| National Credit | 3 National Credit |
| Teaching Language | Türkçe |
| Level | Yüksek Lisans Dersi |
| Type | Normal |
| Mode of study | Yüz Yüze Öğretim |
| Catalog Information Coordinator | Prof. Dr. SÜLEYMAN ÇABUK |
Course Goal / Objective
The aim of this course is to calculate the basic properties of materials using the density functional theory.
Course Content
What is Density Functional Theory (DFT); DFT calculations for simple solids.; Nuts and bolts of DFT calculations.; DFT calculations for surfaces of solids; Electronic structure and magnetic properties; DFT calculation of optical and elastic properties of materials; Accuracy and methods beyond standard calculations.
Course Precondition
None
Resources
Density Functional Theory: A practical introduction, David S. Sholl, Janice A. Steckel, Wiley, 2012.
Notes
Theory, Properties and Predictions, Electronic Structure, Basic Theory and Practical Methods, Richard M. Martin, Cambridge, 2004 Giustino, Oxford, 2014
Course Learning Outcomes
| Order | Course Learning Outcomes |
|---|---|
| LO01 | Explains the basic concepts of quantum mechanics. |
| LO02 | Explains the difference between quantum mechanical approach methods. |
| LO03 | Solve the many-body problem using quantum mechanical approaches. |
| LO04 | Plans to determine the properties of materials using DFT. |
| LO05 | Reveals the electronic band structure of materials. |
| LO06 | Determines the magnetic, optical and elastic properties of materials using DFT. |
| LO07 | Interprets the results of calculation with DFT. |
| LO08 | Use various hybrid functions in electronic band calculations. |
Relation with Program Learning Outcome
| Order | Type | Program Learning Outcomes | Level |
|---|---|---|---|
| PLO01 | Bilgi - Kuramsal, Olgusal | Has sufficient infrastructure in various subjects of Physics. | 3 |
| PLO02 | Bilgi - Kuramsal, Olgusal | Demonstrate the knowledge of appropriate mathematical techniques used in physics. | 4 |
| PLO03 | Bilgi - Kuramsal, Olgusal | Interpret observational and experimental results. | 3 |
| PLO04 | Bilgi - Kuramsal, Olgusal | Makes use of the conceptual and practical knowledge acquired in the physics field at mastery level. | 3 |
| PLO05 | Bilgi - Kuramsal, Olgusal | Has a knowledge about the logic of scientific research. | 3 |
| PLO06 | Bilgi - Kuramsal, Olgusal | Report the solution of a physics problem, experimental results or projects in a written format or orally. | 4 |
| PLO07 | Bilgi - Kuramsal, Olgusal | Chooses and uses the necessary publications, books and methods for a scientific research. | 3 |
| PLO08 | Bilgi - Kuramsal, Olgusal | Accesses a knowledge about a subject in physics, does literature search and uses other sources for this purpose. | 2 |
| PLO09 | Bilgi - Kuramsal, Olgusal | Provides solutions to the problems encountered in the physics field applying research methods. | 2 |
| PLO10 | Bilgi - Kuramsal, Olgusal | Can perform an independent research. | 3 |
| PLO11 | Bilgi - Kuramsal, Olgusal | Can perform group work effectively in a research or industrial projects. | 3 |
| PLO12 | Bilgi - Kuramsal, Olgusal | Becomes conscious of the necessity of lifelong learning. | 1 |
| PLO13 | Bilgi - Kuramsal, Olgusal | To keep track of the developments in physics and updates himself/herself invariably. | 1 |
| PLO14 | Bilgi - Kuramsal, Olgusal | Shares his/her ideas and suggestions for solutions to the physical problems with experts and non-experts by supporting them with quantitative and qualitative data. | 4 |
| PLO15 | Bilgi - Kuramsal, Olgusal | Can make an effective written or oral presentation of the results obtained in a study. | 3 |
| PLO16 | Bilgi - Kuramsal, Olgusal | Makes use of the knowledge, problem solving and / or application skills acquired in the physics field in interdisciplinary studies. | 2 |
| PLO17 | Bilgi - Kuramsal, Olgusal | Has a foundation necessary to work in a research and development organizations. |
Week Plan
| Week | Topic | Preparation | Methods |
|---|---|---|---|
| 1 | What is Density Functional Theory | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma |
| 2 | Many-body problem | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Beyin Fırtınası |
| 3 | Density functional theory | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Problem Çözme |
| 4 | Periodic structures, supercells, and lattice parameters | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Problem Çözme |
| 5 | Nuts and bolts of DFT calculations | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Problem Çözme |
| 6 | Geometry optimization | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama, Problem Çözme |
| 7 | Determination of lattice parameters of materials by VASP software | Requried reading | Öğretim Yöntemleri: Anlatım, Benzetim, Örnek Olay, Problem Çözme |
| 8 | Mid-Term Exam | General review | Ölçme Yöntemleri: Yazılı Sınav, Ödev |
| 9 | DFT calculations for surfaces of solids | Requried reading | Öğretim Yöntemleri: Anlatım, Alıştırma ve Uygulama |
| 10 | Electronic structure calculation and approaches | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama |
| 11 | Calculation of magnetic properties of materials | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama |
| 12 | Calculation of optical properties of materials by DFT | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama |
| 13 | Calculation of elastic properties of materials by DFT | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama |
| 14 | Accuracy and methods beyond standard calculations | Requried reading | Öğretim Yöntemleri: Anlatım, Soru-Cevap, Tartışma, Alıştırma ve Uygulama, Problem Çözme |
| 15 | Calculation of physical properties of materials using VASP software | Requried reading | Öğretim Yöntemleri: Anlatım, Tartışma, Alıştırma ve Uygulama, Problem Çözme |
| 16 | Term Exams | General review | Ölçme Yöntemleri: Yazılı Sınav, Ödev |
| 17 | Term Exams | General review | Ölçme Yöntemleri: Yazılı Sınav, Ödev |
Student Workload - ECTS
| Works | Number | Time (Hour) | Workload (Hour) |
|---|---|---|---|
| Course Related Works | |||
| Class Time (Exam weeks are excluded) | 14 | 3 | 42 |
| Out of Class Study (Preliminary Work, Practice) | 14 | 5 | 70 |
| Assesment Related Works | |||
| Homeworks, Projects, Others | 0 | 0 | 0 |
| Mid-term Exams (Written, Oral, etc.) | 1 | 15 | 15 |
| Final Exam | 1 | 30 | 30 |
| Total Workload (Hour) | 157 | ||
| Total Workload / 25 (h) | 6,28 | ||
| ECTS | 6 ECTS | ||