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Information
| Unit | INSTITUTE OF NATURAL AND APPLIED SCIENCES |
| PHYSICS (MASTER) (WITH THESIS) | |
| Code | FK719 |
| Name | Density Functional Theory |
| Term | 2018-2019 Academic Year |
| Term | Fall |
| 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 Instructor |
The current term course schedule has not been prepared yet.
|
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
Resources
Notes
Course Learning Outcomes
| Order | Course Learning Outcomes |
|---|---|
| LO01 | Knows the basic concepts of quantum mechanics. |
| LO02 | Explain the difference between quantum mechanical approach methods. |
| LO03 | Solve many - body problem using approaches. |
| LO04 | Know how to use DFT in determining the properties of materials. |
| LO05 | Calculates 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. |
Relation with Program Learning Outcome
| Order | Type | Program Learning Outcomes | Level |
|---|---|---|---|
| PLO01 | Bilgi - Kuramsal, Olgusal | Has sufficient infrastructure in various subjects of Physics. | |
| 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. | |
| 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. | |
| 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. | |
| PLO11 | Bilgi - Kuramsal, Olgusal | Can perform group work effectively in a research or industrial projects. | |
| PLO12 | Bilgi - Kuramsal, Olgusal | Becomes conscious of the necessity of lifelong learning. | |
| PLO13 | Bilgi - Kuramsal, Olgusal | To keep track of the developments in physics and updates himself/herself invariably. | |
| 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 | |
| 2 | Many-body problem | Requried reading | |
| 3 | Density functional theory | Requried reading | |
| 4 | Periodic structures, supercells, and lattice parameters | Requried reading | |
| 5 | Nuts and bolts of DFT calculations | Requried reading | |
| 6 | Geometry optimization | Requried reading | |
| 7 | Determination of lattice parameters of materials by VASP software | Requried reading | |
| 8 | Mid-Term Exam | General review | |
| 9 | DFT calculations for surfaces of solids | Requried reading | |
| 10 | Electronic structure calculation and approaches | Requried reading | |
| 11 | Calculation of magnetic properties of materials | Requried reading | |
| 12 | Calculation of optical properties of materials by DFT | Requried reading | |
| 13 | Calculation of elastic properties of materials by DFT | Requried reading | |
| 14 | Accuracy and methods beyond standard calculations | Requried reading | |
| 15 | Calculation of physical properties of materials using VASP software | Requried reading | |
| 16 | Term Exams | General review | |
| 17 | Term Exams | General review |
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 | ||