Introduction to Condensed Matter Simulations

Garant předmětu:

Jan Drahokoupil, Ladislav Kalvoda

Lecturer:

Jan Drahokoupil, Ladislav Kalvoda

Tutor:

Jan Drahokoupil, Ladislav Kalvoda

Supervisor:

Department of Solid State Engineering

Synopsis:

Computer simulation in condensed matter becomes an important tool in developing new materials and technologies used by both experimenters and theorists. The solution of many practical problems is thus transferred from real to 'virtual' computer lab. During the course, students will be introduced to basic computational methods and procedures based on classical non-quantum physics models , and will test their knowledge on practical examples.

Requirements:

Syllabus of lectures:

1Introduction to approaches of condensed matter computer simulations: MM, MD, MC, DFT, CALPHAD, FEM

2Design of a computer atomistic model (molecules, macromolecules, crystal, amorphous substances, liquids, surfaces, layers, nanostructures, homo- and hetero-systems); Working with libraries of structural fragments; Create and save a project

3Initial model optimization, geometric boundary conditions of the model, thermodynamic ensemble, phase space, partition function

4Molecular mechanics: concept of force fields, deformations of bonds, non-bonding interactions, special types of force fields, algorithms of molecular mechanics implementation

5 Long-range interactions, types, methods of their quantification

6Geometric optimization of ensembles, minimization of energy, mathematical methods of finding minimum energy

7Molecular dynamics, equations of motion and their integration

8Monte Carlo method, model construction, static and dynamic systems simulation

9Statistical trajectory analysis, temporal and ensemble averages, ergodic hypothesis, energy trajectories and transition structures

10Transition processes, transition states, analysis of geometric and energetic properties

11Mesoscale modeling: reasons for using mesoscale models, dissipative particle dynamics, mean field models, transition from atomistic to mesoscale models

12Scattering theory, prediction and determination of crystal structure, simulation of powder diffraction diagrams

13Rietveld's refinement of the atomistic model, application of energy constraines to the model.

Syllabus of tutorials:

1Introduction to approaches of condensed matter computer simulations: MM, MD, MC, DFT, CALPHAD, FEM

2Design of a computer atomistic model (molecules, macromolecules, crystal, amorphous substances, liquids, surfaces, layers, nanostructures, homo- and hetero-systems); Working with libraries of structural fragments; Create and save a project

3Initial model optimization, geometric boundary conditions of the model, thermodynamic ensemble, phase space, partition function

4Molecular mechanics: concept of force fields, deformations of bonds, non-bonding interactions, special types of force fields, algorithms of molecular mechanics implementation

5 Long-range interactions, types, methods of their quantification

6Geometric optimization of ensembles, minimization of energy, mathematical methods of finding minimum energy

7Molecular dynamics, equations of motion and their integration

8Monte Carlo method, model construction, static and dynamic systems simulation

9Statistical trajectory analysis, temporal and ensemble averages, ergodic hypothesis, energy trajectories and transition structures

10Transition processes, transition states, analysis of geometric and energetic properties

11Mesoscale modeling: reasons for using mesoscale models, dissipative particle dynamics, mean field models, transition from atomistic to mesoscale models

12Scattering theory, prediction and determination of crystal structure, simulation of powder diffraction diagrams

13Rietveld's refinement of the atomistic model, application of energy constraines to the model.

Study Objective:

Study materials:

Key references:

[1] T.A.Beu: Introduction to Molecular Dynamics Simulations. CRC Press LLC, 2019.

[2] V. Brázdová, D.R. Bowler: Atomistic Computer Simulations: A Practical Guide. Wiley VCH 2013. ISBN: 978-3-527-41069-9

Other references:

[3] A.R. Leach: Molecular Modeling: Principles and Applications, 2nd edition, Prentice Hall, ISBN 0-582-38210-6, Harlow 2001.

Note:

Time-table for winter semester 2023/2024:

Time-table is not available yet

Time-table for summer semester 2023/2024:

Time-table is not available yet

The course is a part of the following study plans:

• Fyzikální inženýrství - Inženýrství pevných látek (PS)