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Week
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Topics
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Study Metarials
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1
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Ab Initio Application of Molecular Dynamics to Crystalline and Amorphous structures.
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R1. Chapter 1
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2
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Pressure control techniques (Anderson and Parinello-Rahman method)
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R1. Chapter 2
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3
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Semi-experimental methods
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R1. Chapter 3
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4
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siesta method
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R1. Chapter 4
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5
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density of state
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R1. Chapter 5
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6
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Local density and Generalized Gradient (LDA, GGA) approaches
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R1. Chapter 6
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7
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Pressure dependent phase transformations
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R1. Chapter 7
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8
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II. kind of phase transitions
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R1. Chapter 8
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9
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I. kind of phase transitions
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R1. Chapter 8
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10
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Finding the phase transition pressure
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R1. Chapter 9
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11
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Gibbs free energy calculations
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R1. Chapter 10
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12
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Electronic properties (Calculation of band structures)
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R1. Chapter 11
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13
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Optical properties (refraction index, absorption coefficient and extinction coefficients)
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R1. Chapter 11
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14
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Application of the method to different structures
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R1. Chapter 12
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Prerequisites
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-
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Language of Instruction
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Turkish
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Responsible
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Assoc.Prof.Dr. Sebahaddin ALPTEKİN
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Instructors
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-
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Assistants
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Physics department Assistants
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Resources
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R1. D Sholl., J. A. Steckel, 2009. Density Functional Theory: A Practical Introduction, John Wiley and Sons, New Jersey.
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Supplementary Book
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SR1. P. W. Atkins, 1997. Molecular Quantum Mechanics, Oxford University Press, Oxford.
SR2., F Jensen. 2007. Introduction to Computational Chemistry, John Wiley and Sons, England.
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Goals
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Helping computer programs in solving problems in physics.
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Content
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Ab Initio Application of Molecular Dynamics to Crystalline and Amorphous Structures; Pressure control techniques (Anderson and Parinello-Rahman method); Semi-experimental methods; siesta method; Condition density; Local density and Generalized Gradient (LDA, GGA) approaches; Pressure dependent phase transformations; II. kind of phase transitions; Type I phase transitions; Finding the phase transition pressure; Gibbs free energy calculations; Electronic properties (Calculation of band structures); Optical properties (refraction index, absorption coefficient and determination of extinction coefficients); Application of the method to different structures.
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Program Learning Outcomes |
Level of Contribution |
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1
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To be able to use undergraduate information efficiently at the graduate level.
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1
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2
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To be able to search the literature related to the field of study.
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4
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3
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To have the ability to read, understand and interpret the sources in the literature.
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3
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4
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To be able to apply the knowledge of physics to the problems encountered in studies related to the field.
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3
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5
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To be able to use experimental systems related to the study area and to design when necessary.
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3
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6
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To be able to work within and between disciplines.
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4
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7
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To be able to use computer programs related to the work area and to make program software when necessary.
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2
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8
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Being able to write articles about her/his work and present it in scientific meetings
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3
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9
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To know a foreign language at a level to communicate and exchange ideas with international scientists.
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4
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10
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To have professional and scientific ethical awareness.
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2
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11
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To have the ability to work individually, to take initiative when necessary.
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5
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