COURSE UNIT TITLE

: DENSITY FUNCTIONAL THEORY-I

DEGREE PROGRAMMES

Description of Individual Course Units

Course Unit Code Course Unit Title Type Of Course D U L ECTS
PHY 5085 DENSITY FUNCTIONAL THEORY-I ELECTIVE 3 0 0 7

Offered By

Graduate School of Natural and Applied Sciences

Level of Course Unit

Second Cycle Programmes (Master's Degree)

Course Coordinator

PROFESSOR DOCTOR SERPIL ŞAKIROĞLU

Offered to

PHYSICS
PHYSICS

Course Objective

To provide the student with a clear and logical presentation of the basic concepts and applications of DFT which is the most effective method for the calculation of ground-state structural and electronic properties of molecules and solids.

Learning Outcomes of the Course Unit

1   Understanding of the concepts behind density functional theory and its approximations
2   Being able to to identify mathematical arguments lying behind the theory
3   Being able to descirbe the physical meaning of the chemical potential and its importance in DFT
4   Acquire the knowledge of the formal properties of functionals

Mode of Delivery

Face -to- Face

Prerequisites and Co-requisites

None

Recomended Optional Programme Components

None

Course Contents

Week Subject Description
1 Elementary wave mechanics
2 Quantum theory of electronic structure
3 Density matrices
4 Density matrices (continued)
5 Density-functional theory
6 Density-functional theory (continued)
7 Presentation of assignments
8 Repetition of topics
9 The chemical potential
10 The chemical potential (continued)
11 Chemical potential derivatives
12 Chemical potential derivatives (continued)
13 Presentation of assignments
14 General review

Recomended or Required Reading

1. R. G. Parr and W. Yang, Density-functional theory of atoms and molecules, Oxford, 1989
2. C. Fiolhais, F. Nogueria, M. Marques (Eds.), A Primer in Density Functioanl Theory, Springer, Nevyork, 2002

Planned Learning Activities and Teaching Methods

1. Lecturing
2. Question-Answer
3. Discussing
4. Assignement

Assessment Methods

SORTING NUMBER SHORT CODE LONG CODE FORMULA
1 MTE MIDTERM EXAM
2 ASG ASSIGNMENT
3 FIN FINAL EXAM
4 FCG FINAL COURSE GRADE MTE * 0.33 + ASG * 0.34 + FIN * 0.33
5 RST RESIT
6 FCGR FINAL COURSE GRADE (RESIT) MAKRMTE * 0.33 + MAKRASG * 0.34 + RST * 0.33


Further Notes About Assessment Methods

None

Assessment Criteria

To be announced.

Language of Instruction

English

Course Policies and Rules

1. %70 of the participation of classes is mandatory.
2.Final exam will be added to the success of the study of midterms and assignments, thereby the student's success will be determined.

Contact Details for the Lecturer(s)

serpil.sakiroglu@deu.edu.tr

Office Hours

To be announced.

Work Placement(s)

None

Workload Calculation

Activities Number Time (hours) Total Work Load (hours)
Lectures 14 3 42
Preparation for midterm exam 1 10 10
Preparation for final exam 1 10 10
Preparations before/after weekly lectures 13 5 65
Preparing assignments 5 10 50
Final 1 2 2
Midterm 1 2 2
TOTAL WORKLOAD (hours) 181

Contribution of Learning Outcomes to Programme Outcomes

PO/LOPO.1PO.2PO.3PO.4PO.5PO.6PO.7PO.8PO.9PO.10
LO.155543455
LO.255543455
LO.355543455
LO.455543455

CONTACT INFORMATION
Dokuz Eylül Üniversitesi Cumhuriyet Bulvarı No: 144 35210 Alsancak / İZMİR
Phone: +90(232) 412 12 12 - Fax: +90 (232) 464 81 35

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