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Course info
KFC / MOMAT
:
Course description
Department/Unit / Abbreviation
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KFC
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MOMAT
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Academic Year
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2024/2025
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Academic Year
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2024/2025
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Title
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Modeling of Materials and Nanomaterials
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Form of course completion
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Colloquium
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Form of course completion
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Colloquium
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Accredited / Credits
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Yes,
3
Cred.
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Type of completion
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Written
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Type of completion
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Written
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Time requirements
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Exercise
2
[Hours/Week]
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Course credit prior to examination
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No
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Course credit prior to examination
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No
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Automatic acceptance of credit before examination
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No
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Included in study average
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NO
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Language of instruction
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Czech, English
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Occ/max
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Automatic acceptance of credit before examination
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No
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Summer semester
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0 / -
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0 / -
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0 / -
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Included in study average
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NO
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Winter semester
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0 / -
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0 / -
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0 / -
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Repeated registration
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NO
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Repeated registration
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NO
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Timetable
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Yes
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Semester taught
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Winter semester
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Semester taught
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Winter semester
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Minimum (B + C) students
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not determined
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Optional course |
Yes
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Optional course
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Yes
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Language of instruction
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Czech, English
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Internship duration
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0
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No. of hours of on-premise lessons |
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Evaluation scale |
S|N |
Periodicity |
každý rok
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Periodicita upřesnění |
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Fundamental theoretical course |
No
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Fundamental course |
No
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Fundamental theoretical course |
No
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Evaluation scale |
S|N |
Substituted course
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None
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Preclusive courses
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N/A
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Prerequisite courses
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N/A
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Informally recommended courses
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N/A
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Courses depending on this Course
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N/A
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Histogram of students' grades over the years:
Graphic PNG
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XLS
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Course objectives:
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The subject is focused on application of quantum chemistry and solid state physics in the field of nanomaterials.
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Requirements on student
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Students sre obliged to prepare for seminars, 100% attendance, students must show their ability to operate the given software for molecular modeling.
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Content
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Lecture: 1. Crystal structure and lattice, primitive cell, reciprocal space, Brillouin zone. 2. Bonding in crystals, methods of computational material science, electronic structure methods. 3. Periodic boundary conditions, Bloch theorem, pseudopotential, and their software implementations. 4. Structural geometry and its optimization. 5. Electronic and optical properties, insulators, semiconductors and metals, density of states. 6. Vibrations in crystals, Einstein and Debye models of vibrations, thermodynamics, phonons. 7. Properties of nanomaterials and their modeling.
Exercises: 1. Introduction to the sofware (VASP), periodic boundary conditions, model of the periodic cell. 2. Computational accuracy and convergence testing, parameters used in computation, structural optimization. 3. Calculation of electronic band structure, density of states and their interpretation. 4. Calculation of electronic band structure for insulators, semiconductors and metals, and their optical properties. 5. Surface modeling, surface energy, adsorption of molecules on surface. 6. Optical, thermodynamical and magnetic properties of materials.
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Activities
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Fields of study
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Guarantors and lecturers
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Literature
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Basic:
Otyepka, M. Struktura atomů a molekul. Olomouc, 2010.
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Basic:
C. Kittel. Úvod do fyziky pevných látek. Praha, 1985.
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Further literature:
Kaxiras, E. Atomic and Electronic Structure of Solids. Cambridge University Press, 2003. ISBN 978-80-244-2471-2.
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On-line library catalogues
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Time requirements
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All forms of study
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Activities
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Time requirements for activity [h]
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Preparation for the Exam
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60
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Total
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60
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Prerequisites - other information about course preconditions |
- |
Competences acquired |
knowledge of basic methods used in material modeling |
Teaching methods |
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Assessment methods |
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