GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR

COURSE DESCRIPTION

DENSITY FUNCTIONAL THEORY/5331328

Course Title:	DENSITY FUNCTIONAL THEORY
Credits	3	ECTS	7.5
Semester	1	Compulsory/Elective	Elective

COURSE INFO

-- LANGUAGE OF INSTRUCTION

Turkish

-- NAME OF LECTURER(S)

Assoc. Prof. Nurgül SEFEROĞLU

-- WEB SITE(S) OF LECTURER(S)

http://websitem.gazi.edu.tr/nurguls

-- EMAIL(S) OF LECTURER(S)

nurguls@gazi.edu.tr

-- LEARNING OUTCOMES OF THE COURSE UNIT

Establish the relationship between theory and practice
Make interdisciplinary studies
Gain knowledge about current issues
Gain the ability to provide oral and written exercises

-- MODE OF DELIVERY

The mode of delivery of this course is Face to face

-- PREREQUISITES AND CO-REQUISITES

There is no prerequisite or co-requisite for this course.

-- RECOMMENDED OPTIONAL PROGRAMME COMPONENTS

There is no recommended optional programme component for this course.

--COURSE CONTENT
1. Week	Basic concepts and the Schrödinger Equation
2. Week	Functionals and derivatives
3. Week	Hohenberg-Kohn Theorem Kohn-Sham equations
4. Week	Exchange energy, correlation energy
5. Week	Kohn-Sham eigenvalues
6. Week	Approximations
7. Week	Local density approximation
8. Week	Midterm Exam
9. Week	Spin density functional theory
10. Week	Time dependent density functional theory
11. Week	Software tools and Theoretical calculations on the organic molecules
12. Week	Theoretical calculations on the organic molecules(cont.)
13. Week	Analysis of calculations
14. Week	Project
15. Week	Project
16. Week	Final Exam

-- RECOMMENDED OR REQUIRED READING

. D. S. Sholl, J. A. Steckel “Density Functional Theory” John Wiley & Sons (2009) 2. J. S. Foresman, E. Frisch ”Exploring Chemistry with Electronic Structure Methods” Gaussian, Inc., Second Edition. 3. M. I. J. Probert “Computational Quantum Mechanins” 4. K. Capelle “A Bird’s Eye View of Density-Functional Theory”

-- PLANNED LEARNING ACTIVITIES AND TEACHING METHODS

Lecture, Question & Answer, Demonstration, Drill - Practise

-- WORK PLACEMENT(S)

-- ASSESSMENT METHODS AND CRITERIA

	Quantity	Percentage
Mid-terms	1	35
Assignment	0	0
Exercises	0	0
Projects	1	25
Practice	0	0
Quiz	0	0
Contribution of In-term Studies to Overall Grade		60
Contribution of Final Examination to Overall Grade		40

-- WORKLOAD

Efficiency	Total Week Count	Weekly Duration (in hour)	Total Workload in Semester
Theoretical Study Hours of Course Per Week	14	3	42
Practising Hours of Course Per Week	0		0
Reading	14	3	42
Searching in Internet and Library	14	3	42
Designing and Applying Materials	0		0
Preparing Reports	6	3	18
Preparing Presentation	6	3	18
Presentation	2	3	6
Mid-Term and Studying for Mid-Term	4	3	12
Final and Studying for Final	4	3	12
Other	0	0	0
TOTAL WORKLOAD:			192
TOTAL WORKLOAD / 25:			7.68
ECTS:			7.5

-- COURSE'S CONTRIBUTION TO PROGRAM

NO	PROGRAM LEARNING OUTCOMES	1	2	3	4	5
1						X
2					X
3					X
4						X
5					X
6				X
7					X
8				X
9		X
10				X
11				X
12				X
13			X
14		X
15		X
16		X
17

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GAZI UNIVERSITY INFORMATION PACKAGE - 2019 ACADEMIC YEAR