Elements of Atomistic Simulations
| Code | Completion | Credits | Range | Language |
|---|---|---|---|---|
| BE0M35EAS | Z,ZK | 4 | 2P+2L | English |
- Course guarantor:
- Antonio Cammarata
- Lecturer:
- Antonio Cammarata
- Tutor:
- Antonio Cammarata, Elliot Michael Rothwell Perviz
- Supervisor:
- Department of Control Engineering
- Synopsis:
-
The final goal of the course is to acquire advanced knowledge of Classical and Quantum Mechanics to design in-silico experiments within the Materials Science field.
At the end of the course, the students will know:
- the fundaments of thermodynamics, Newtonian and statistical mechanics, and how the relative formalism is implemented in order to calculate thermodynamical properties;
- how the Schrödinger equation is setup and solved in order to calculate physical quantities;
- how to combine classical and quantum mechanics to model experimental results; and
- a general protocol through which to design new materials at the atomic scale.
By means of simulation laboratory experience, the students will eventually learn how to setup and run atomistic simulations, and how to analyse and present the results by using post-processing software packages.
- Requirements:
-
Derivative of a function, definite and indefinite integral, Newtons equations, laws of thermodynamics, basic usage of a computer.
- Syllabus of lectures:
-
1. Introduction to LAMMPS: how to prepare an input (atom positions, box size, boundary conditions, force field)
2. Equilibrium lattice constant of Fcc silicon: geometry optimisation, NVE timestep benchmark; equilibration, measurement and analysis (NPT)
3. Equilibrium properties of Argon: a) geometry optimisation, heating, cooling
4. Equilibrium properties of Argon: b) equilibration, measurement and analysis (NVT)
5. Introduction to the Nudged Elastic Band (NEB) method in LAMMPS
6. Introduction to Abinit: how to prepare an input (crystal structure, boundary conditions, energy functional, convergence parameters)
7. H2 molecule: electronic properties
8. H atom: visualisation of hydrogen orbitals
9. H2O molecule: importance of geometry and the exchange correlation functional
10. Silicon diamond: geometry optimisation, band structure, convergence studies
11. Carbon diamond: geometry optimisation, band structure
12. Phonon DOS/band structure of the isolated H2O molecule
13. Phonon DOS/band structure of crystalline bilayer MoS2
14. Case studies proposed by the student
- Syllabus of tutorials:
-
1. Introduction to LAMMPS: how to prepare an input (atom positions, box size, boundary conditions, force field)
2. Equilibrium lattice constant of Fcc silicon: geometry optimisation, NVE timestep benchmark; equilibration, measurement and analysis (NPT)
3. Equilibrium properties of Argon: a) geometry optimisation, heating, cooling
4. Equilibrium properties of Argon: b) equilibration, measurement and analysis (NVT)
5. Introduction to the Nudged Elastic Band (NEB) method in LAMMPS
6. Introduction to Abinit: how to prepare an input (crystal structure, boundary conditions, energy functional, convergence parameters)
7. H2 molecule: electronic properties
8. H atom: visualisation of hydrogen orbitals
9. H2O molecule: importance of geometry and the exchange correlation functional
10. Silicon diamond: geometry optimisation, band structure, convergence studies
11. Carbon diamond: geometry optimisation, band structure
12. Phonon DOS/band structure of the isolated H2O molecule
13. Phonon DOS/band structure of crystalline bilayer MoS2
14. Case studies proposed by the student
- Study Objective:
-
The aim of this course is to give an advanced knowledge of the principles and techniques of computational materials science. At the end of the course, the student will be able to setup simulations to study atomic-scale material properties and to lay the foundations of a material design project; eventually, the student will gain the proper background to extend her/his own academic formation towards postdoctoral or industrial positions. The course covers the physical understanding of matter from an atomic point of view. Topics covered include static and dynamical description of matter at the atomic level. The course is tailored for PhD students with basic knowledge of laws of thermodynamics and Newton's laws. Fundamental theories in solid state physics are introduced together with their software implementation, showing how to use them in current-day technology, industry, and research. The course has a theoretical lecture component and laboratory experiences, making extensive use of examples and exercises to illustrate the material.
- Study materials:
-
- P. W. Atkins and R. S. Friedman, Molecular Quantum Mechanics, 3rd edition, Oxford University Press, ISBN 0-19-855947-X
- Charles Kittel, Introduction to Solid State Physics, 8th edition, Wiley IPL, ISBN-13: 9788126535187
- Peter Atkins, Julio de Paula, Physical Chemistry, 9th Edition, Oxford University Press, ISBN-13: 9780199543373
- Daan Frenkel, Berend Smit, Understanding Molecular Simulation, 2nd Edition, Academic Press, ISBN-13: 9780122673511
- H. Goldstein, C. P. Poole and John Safko, Classical Mechanics, 3rd edition, Pearson Education, ISBN-13: 9788131758915
- C. Cohen-Tannoudji, B. Diu and Frank Laloe, Quantum Mechanics Vol.1, 1st edition, Wiley, ISBN-13: 9780471164333
- Note:
-
To successfully complete the course:
1) the student has to attend at least 60% of the lectures and laboratory sessions to obtain the assessment, which allows the student to access the exam;
2) during the examination period and before the oral exam, the student has to hand over a report of a small computational project including simulations based on both classical and quantum mechanics;
3) the student has to pass the oral exam.
The content of the report of the computational project in point 2) and the oral exam will count for 25% and 75% of the final mark, respectively.
- Further information:
- https://intranet.fel.cvut.cz/cz/education/bk/predmety/78/06/p7806806.html
- Time-table for winter semester 2025/2026:
-
06:00–08:0008:00–10:0010:00–12:0012:00–14:0014:00–16:0016:00–18:0018:00–20:0020:00–22:0022:00–24:00
Mon Tue Wed Thu Fri - Time-table for summer semester 2025/2026:
-
06:00–08:0008:00–10:0010:00–12:0012:00–14:0014:00–16:0016:00–18:0018:00–20:0020:00–22:0022:00–24:00
Mon Tue Wed Thu Fri - The course is a part of the following study plans: