ECTS credits ECTS credits: 4.5
ECTS Hours Rules/Memories Student's work ECTS: 74.2 Hours of tutorials: 2.25 Expository Class: 18 Interactive Classroom: 18 Total: 112.45
Use languages Spanish, Galician
Type: Ordinary Degree Subject RD 1393/2007 - 822/2021
Departments: Particle Physics
Areas: Condensed Matter Physics
Center Faculty of Physics
Call: First Semester
Teaching: With teaching
Enrolment: Enrollable
General Objective: frame new knowledge and techniques as a logical continuation of two previous subjects: Thermodynamics and Statistical Mechanics. Get an overview of Thermology.
Specific objective: the objective of this subject is to provide students with advanced complementary training in Statistical Mechanics, through the theoretical and applied study of modern computer simulation techniques, both of Monte Carlo and Molecular Dynamics methods.
Learning outcomes:
The student will demonstrate:
1.- Who knows and uses a programming language.
2.- That he has acquired advanced complementary training in statistical mechanics, knowing and practicing both molecular dynamics and Monte Carlo.
3.- Who knows the theoretical and applied study of modern computer simulation techniques.
1. Introduction
1.1 Models and simulation
1.2 Theory and experiment
1.3 Stochastic and deterministic
2. Fundamentals
2.1 Newtonian dynamics
2.2 Hamiltonian dynamics
2.3 Paths in the phase space
2.4 Determination of properties
2.5 Fundamental distributions
2.6 Elements of sampling theory
2.7 Contour periodic conditions
2.8 Principles of conservation
3. Hard spheres
3.1 Kinematics of collisions
3.2 Collision time table
3.3 Starting speeds and positions
3.4 Verifying the balance
3.5 Phase Diagram
4. Methods of finite differences
4.1 A prototype: Euler's method
4.2 Stability of the algorithm
4.3 Algorithms for molecular dinnamics
5. Soft spheres
5.1 Models of intermolecular potentials
5.2 Initialization
5.3 Balancing
5.4 Production of results
6. Static properties
6.1 Simple thermodynamic properties
6.2 Response functions
6.3 Static structure
7. Dynamic Properties
7.1 Temporary correlation functions
7.2 Coefficients of transport
7.3 Dynamic structure
8. Monte Carlo
8.1 Differences with molecular dynamics
8.2 Metropolis Algorithm
8.3 Simulation of Monte Carlo
8.4 Calculation of properties
9 Other simulations
9.1 Molecular dynamics in NVT and NPT
9.2 Monte Carlo in NVE
9.3 Simulation of non-equilibrium
9.4 Ab initio simulations
Basic and complementary bibliography
Theoretical books
-Molecular Dynamics Simulation, J.M. Haile, Joh Wiley & Sons inc
-Monte Carlo Methods, M.H. Kalos and P.A. Whitlock, Vol. 1, Wiley- Interscience.
-Computer Simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford University Press.
-Molecular Dynamics, W.G. Hoover, Springer-Verlag.
-Numerical Statistical Mechanics, M.P. Allen and W.G. Hoover, North Holland.
Complementary
Molecular Dynamics Simulation Using Hard Particles, M.P. Allen, Comp. Phys. Repts, 9, 301 (1989)
Computer Studies of Phase Transitions and Critical Phenomena, O. G. Mouritsen, Springer Verlag.
Nonequilibrium Molecular Dynamics, W.G. Hoover, Academic Press.
Online sources:
1.- The student is provided with the content of the subject in notes in the Virtual Classroom, prepared by the teacher.
2.- www.sissa.it/furio/md, Furio Ercolessi's page, very good at DM. Excellent DM notes with examples in fortran 90. In SISSA and ICTP, triestre, the DM ab initio Car-Parrinello was born. The page contains the different groups that there are: electronic structure, surfaces, as well as articles and doctoral theses.
2.- English Computer Simulation of Condensed Phase Group: www.dl.ac.uk/CCP/CCCP5/main.html. Notes on MC and DM, software, news and links.
3.- antas.agraria.uniss.it/software: list of available software, both free and commercial.
4.- www.ncsa.uiuc.edu/Apps/CMP/ceperley; David Ceperley is one of the world's experts on MC and its application to Condensed Matter. Here you will find notes. examples of software and interesting links.
BASIC AND GENERAL
1 - That the students know how to apply their knowledge to their work or vocation in a professional way and possess the competences that are usually demonstrated through the elaboration and defense of arguments and the resolution of problems within their area of study.
2- That students have the ability to collect and interpret relevant data (usually within their area of study) to make judgments that include reflection on relevant issues of a social, scientific or ethical nature.
3- Possess and understand the most important concepts, methods and results of the different branches of Physics, with a historical perspective of their development.
4 - Have the ability to gather and interpret relevant data, information and results, obtain conclusions and issue reasoned reports on scientific, technological or other problems that require the use of knowledge of Physics.
5 - Apply the theoretical knowledge acquired and the capacity for analysis and abstraction in the definition and approach of problems and in the search for solutions in both academic and professional contexts.
TRANSVERSAL
1 - Acquire analysis and synthesis skills.
2 - Have organization and planning capacity.
3 - Develop critical reasoning.
SPECIFIC
1 - Have a good understanding of the most important physical theories, locating in their logical and mathematical structure, their experimental support and the physical phenomenon that can be described through them.
2 - Be able to clearly manage orders of magnitude and make adequate estimates in order to develop a clear perception of situations that, although physically different, show some analogy, allowing the use of known solutions to new problems.
3- Be able to grasp the essentials of a process and establish a working model of it, as well as make the required approximations in order to reduce the problem to a manageable level. Demonstrate critical thinking to build physical models.
4- Understand and master the use of the most commonly used mathematical and numerical methods in Physics.
5 - Be able to use computer tools and develop software programs.
a) The entire course will be conducted through the Virtual Classroom (Moodle platform). There will be from the beginning the agenda and its development in lessons, developed by the teacher of the subject.
b) Blackboard class in large group: The theoretical concepts of each topic will be taught with the support of audiovisual media, using the blackboard as an instrument of clarification and complementarity.
c) Small-group blackboard classes: A fundamentally practical class in which students' problems and doubts will be solved in completing the tasks proposed for continuous assessment. In case of scenario 2, the intact classes will be face-to-face.
d) Small-group blackboard tutoring: Here the clarification of doubts about theoretical and practical aspects that the student may have will be carried out, as well as the supervision, presentation, exhibition, debate or comments on proposed works or any other activity proposed , carried out both individually and in groups. This activity by the student will be included in their continuous evaluation.
e) Individualized tutoring. Individualized attention will be given to the student who needs it. The tutorials may be telematic or face-to-face, in both cases they require an appointment.
The evaluation will be based on the personalized monitoring of each student by the teacher during the practices, completing this evaluation with the grade obtained by the student in the reports presented, after oral discussion with the teacher about the work done. In this interview the student will be able to be asked about any theoretical topic of the contents in the program. Practice reports are always presented electronically.
A compulsory report not presented implies the qualification of suspense. If no report is presented, a rating of Not Submitted will be produced.
The continuous evaluation represents 50% of the final grade and corresponds to the monitoring and delivery of the reports of the proposed practices. The submitted and graded reports are kept for second chance evaluations. The other 50% of the grade is obtained from the oral discussion with the teacher about the work done and the answers to the questions that the teacher asks, this discussion must be considered a final exam.
The presentation of optional papers will be raised during the course. The optional works presented will be taken into account after the students have qualified. A failed student will not pass with optional assignments, they will only be used to improve passing grades. Specifying more: the completion of compulsory work can lead a student to a grade between 5-6 (out of 10) depending on the quality of their work. Only the completion of complementary works can increase your grade to the remarkable level (7-8) and the outstanding level can be reached in the oral final exam with the teacher.
For the cases of fraudulent realization of exercises or proofs will be of application to the collected in the “Regulations of evaluation of the academic performance of the students and of revision of qualifications”:
Article 16. Fraudulent performance of exercises or tests.
The fraudulent performance of any exercise or test required in the assessment of a subject will involve the qualification of fail in the corresponding call, regardless of the disciplinary process that may be followed against the offending student. To be considered fraudulent, among others, to carry out works plagiarized or obtained from sources accessible to the public without reworking or reinterpretation and without citations to the authors and the sources.
Class of blackboard in large group 24h. Classes with computer / Laboratory in small group 18 h.
Tutoring in very small groups or individualized 3 h.
Individual study or group study 25 h.
Writing exercises, conclusions or other work 10 h.
Computer programming 25 h. Recommended readings, library activities 7.5 h.
Carry out a daily study of the theoretical topics and be scrupulously ordered in the carrying out of practical work.
The tutorials can be face-to-face or online, they will require an appointment.
Carlos Rey Losada
Coordinador/a- Department
- Particle Physics
- Area
- Condensed Matter Physics
- Phone
- 881813996
- carlos.rey [at] usc.es
- Category
- Professor: University Professor
| Monday | |||
|---|---|---|---|
| 12:00-13:30 | Grupo /CLE_01 | Spanish | Classroom 830 |
| Wednesday | |||
| 12:00-13:30 | Grupo /CLE_01 | Spanish | Classroom 830 |
| 01.17.2025 16:00-20:00 | Grupo /CLE_01 | 3 (Computer Science) |
| 06.10.2025 09:00-13:00 | Grupo /CLE_01 | 3 (Computer Science) |