Computational Methods & Simulations of Functional Materials
| Title | Υπολογιστικές Μέθοδοι και Προσομοιώσεις Λειτουργικών Υλικών / Computational Methods & Simulations of Functional Materials |
| Code | ΠΥΥ102 |
| Faculty | Sciences |
| School | Physics |
| Cycle / Level | 2nd / Postgraduate |
| Teaching Period | Winter/Spring |
| Common | No |
| Status | Active |
| Course ID | 600023509 |
Programme of Study: PMS PROĪGMENA LEITOURGIKA YLIKA
Registered students: 13
| Orientation | Attendance Type | Semester | Year | ECTS |
|---|---|---|---|---|
| KORMOS | Compulsory Course | 1 | 1 | 5 |
| Academic Year | 2025 – 2026 |
| Class Period | Winter |
| Faculty Instructors | |
| Weekly Hours | 3 |
| Total Hours | 39 |
| Class ID | 600285440
|
Course Type 2021
General Foundation
Mode of Delivery
- Face to face
Digital Course Content
- e-Study Guide https://qa.auth.gr/en/class/1/600285440
- At the Website of the School: http://pms.physics.auth.gr/materials2024/lessons/ypologistikes-methodoi-kai-prosomoioseis-leitourgikon-ylikon/
- eLearning: https://elearning.auth.gr/course/view.php?id=18274
Erasmus
The course is also offered to exchange programme students.
Language of Instruction
- Greek (Instruction, Examination)
Prerequisites
General Prerequisites
Basic knowledge of Programming and Solid State Physics
Learning Outcomes
Upon successful completion, students
-have a comprehensive knowledge of the computational topics studied by Solid State Physics
-be able to solve computational problems related to the materials studied by Solid State Physics
General Competences
- Apply knowledge in practice
- Adapt to new situations
- Generate new research ideas
- Advance free, creative and causative thinking
Course Content (Syllabus)
The course offers an introduction and thorough deepening in computational methods in Materials Physics and Technology. The course will analyze the available computational methods at the atomic scale, at the mesoscopic level as well as at the macroscopic scale. We will first analyze the calculations of first principles-ab initio (Hartree (H), Hartree Fock (HF), Density functional theory (DFT), Linear Augmented Plane Wav (LAPW), Linear combination of atomic orbitals (LCAO) ), as well as the Tight Binding (TB) calculations which is the most simplified form of atomistic interaction taking into account the electronic structure of the matter. Afterwards, Molecular Dynamics and Monte Carlo calculations will be analyzed, either using first principles but mainly based on interatomic potentials. Then we will give the basic principles of the continuum theory of matter for macroscopic scale simulations. The basic theoretical principles and algorithms of the above methods will be analyzed as well as the limitations of their applications. In addition, computational methods of data analysis, Artificial Intelligence, Machine Learning and Deep Learning will be analyzed. Data analysis methods are a key component of experimental data processing and data mining from large scale calculations.
Furthermore, will be analyzed applications of computational methods on modern computational problems in Physics of Materials such as computational modeling and analysis of crystal structures, periodic boundary conditions, creation of surfaces, interfaces and extended defects. Calculations of lattice constants by the use of interatomic potentials. Energetic calculations – methods of energy minimization. Analysis of structural and electronic properties by the use of first principles calculations on crystalline materials. Band gap of semiconductors, density of states, statistical thermodynamics and properties of matter.
Keywords
Artificial Intelligence, Machine Learning and Deep Learning, Density functional theory (DFT), Linear combination of atomic orbitals (LCAO), Tight Binding (TB), Molecural Dynamics, Monte Carlo, First Principles
Educational Material Types
- Notes
- Slide presentations
- Multimedia
- Book
Use of Information and Communication Technologies
Use of ICT
- Use of ICT in Course Teaching
- Use of ICT in Communication with Students
- Use of ICT in Student Assessment
Description
-Powepoint presentations, simulations and videos showing properties, phenomena and technological applicability of Computational Solid State Physics.
-Electronic communication (email, elearning)
-Quizzes, Exercises via elearning
Course Organization
| Activities | Workload | ECTS | Individual | Teamwork | Erasmus |
|---|---|---|---|---|---|
| Lectures | 26 | 1.0 | ✓ | ||
| Reading Assigment | 36 | 1.4 | ✓ | ||
| Interactive Teaching in Information Center | 13 | 0.5 | ✓ | ||
| Project | 48 | 1.9 | ✓ | ||
| Exams | 2 | 0.1 | ✓ | ||
| Total | 125 | 5 |
Student Assessment
Description
Written exams on Solid State Computational Topics requiring critical thinking on properties, phenomena of Solid State Materials.
Student Assessment methods
- Written Exam with Short Answer Questions (Summative)
- Written Exam with Extended Answer Questions (Summative)
- Written Exam with Problem Solving (Summative)
Bibliography
Course Bibliography (Eudoxus)
1. Η ΓΛΩΣΣΑ PYTHON ΣΕ ΒΑΘΟΣ, ΝΙΚΟΣ Μ. ΧΑΤΖΗΓΙΑΝΝΑΚΗΣ, 2023, ΕΚΔΟΣΕΙΣ ΚΛΕΙΔΑΡΙΘΜΟΣ, Εύδοξος:122075004, ISBN: 9789606454714
Additional bibliography for study
1)Electronic structure: Basic theory & practical methods, R. M. Martin
2)Interatomic Forces in Condensed Matter, M. Finnis
3)Atomic and Electronic Structure of Solids, E. Kaxiras
4)Computational Physics, J.M. Thijsen
5)Deep Learning with Python, François Chollet
Last Update
12-01-2024
