| Course title | - |
|---|---|
| Course code | KFY/CM303 |
| Organizational form of instruction | Lecture + Lesson |
| Level of course | Doctoral |
| Year of study | not specified |
| Semester | Winter and summer |
| Number of ECTS credits | 0 |
| Language of instruction | English |
| Status of course | Compulsory-optional |
| Form of instruction | Face-to-face |
| Work placements | This is not an internship |
| Recommended optional programme components | None |
| Lecturer(s) |
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| Course content |
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The course is intended for students who focus on molecular modelling of gases, liquids and solids in thermodynamic equilibria. The course extends and deepens the knowledge and abilities of students in the following fields of computer modelling at the molecular level by Monte Carlo methods: - Simulation of phase and chemical equilibria in different statistical ensembles (Gibbs ensemble for mixtures, reaction ensemble, osmotic ensemble) - Simulation methods in extended/expanded statistical ensembles (fractional particles, coupling schemes, weighting factors, the flat distribution method) - Polarizable models and methods suitable for their simulations (fluctuating charges, induced point dipoles, charge-on-spring models, iteration methods, approximate methods). - Special Monte Carlo methods (Smart MC, Wang-Landau method) - Methods for electrostatic interactions (Ewald summation, Particle-mesh Ewald, Generalized reaction field, Wolf's method) - Hybrid MC-MD methods.
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| Learning activities and teaching methods |
| unspecified |
| Learning outcomes |
| Prerequisites |
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unspecified
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| Assessment methods and criteria |
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unspecified
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| Recommended literature |
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| Study plans that include the course |
| Faculty | Study plan (Version) | Category of Branch/Specialization | Recommended semester |
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