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
1Ability of comprehension and using of necessary information to identify and solve advanced problems in the field.X
2Ability of supervising and teaching in the stages of collection, implementation, interpretation and dissemination of data related with the field by considering social, scientific, cultural and ethical values.X
3Ability of accessing to information related with scientific and technological developments and continuous renewal.X
4Ability of transmitting of knowledge, skill and experiences in the field to interdisciplinary practice.X
5Evaluation, data analysis and written/oral presentation skills in scientific works.X
6Ability of research topics determination that contributes the literature according to needs of society and industry.X
7Ability of determination of goal and objective, creation of roadmap, planned work for a scientific study.X
8Ability of using the research findings in technological application and/or in directing scientific research subjects.X
9Awareness of legal rights in execution and dissemination of research findings.X
10Effective working skill in disciplinary teams and doing leadership in such teams.X
11Ability of doing original research that contributes to the literature.X
12Ability of bringing innovation in science, application of known method to a new field.X
13Ability of submitting national project proposal and designing of works.X