FK719 Density Functional Theory

6 ECTS - 3-0 Duration (T+A)- . Semester- 3 National Credit

Information

Code FK719
Name Density Functional Theory
Term 2022-2023 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 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. 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

Update Time: 17.11.2022 04:35