110 http://isa.epfl.ch/imoniteur_ISAP/ itffichecours.txt?path=EPFL.Etu.FicheCours.HeaderFR itffichecours.txt?path=EPFL.Etu.FicheCours.GlobalNav_js fr 2026 944590 6683147 944590 2840683608 2840683608 0 0 Mathematiques MA SB Faculté des sciences de base School of Basic Sciences !itffichecours.htm?ww_i_matiere=128848626&ww_x_anneeAcad=2840683608&ww_i_section=944590&ww_i_niveau=6683147 1696552884 1696552963 2025-2026 COURSE BOOKLET PHYS-403 Computer simulation of physical systems I Computer simulation of physical systems I Lecturers Pasquarello Alfredo Language of teaching English Cursus Applied Physics(2025-2026, PH-ING - Master 2024)
Applied Physics(2025-2026, PH-ING - Master 2025)
Computational science and Engineering(2025-2026, MA-CO - Master 2024)
Computational science and Engineering(2025-2026, MA-CO - Master 2025)
Computational science and engineering minor(2025-2026, Mineur : Science et ingénierie computationnelles 2025-26)
Mechanical Engineering(2025-2026, GM - Master 2024)
Mechanical Engineering(2025-2026, GM - Master 2025)
Physics - master program(2025-2026, PHYS - Master 2024)
Physics - master program(2025-2026, PHYS - Master 2025)
SemesterMand.OptionFilières
Hx
MA1, MA3x
MA1, MA3xA
 Credits 4 Session Winter Workload 120h Exam Oral Number of positions Semester Fall Weeks 14 Hours 4 weekly
Courses 2 weekly
Exercises 2 weekly
Study planSemesterMand.OptionFilières
Génie mécanique 2025-26MA1xA
Génie mécanique 2025-26MA3xA
Ingénierie Physique 2025-26MA1x
Ingénierie Physique 2025-26MA3x
Mineur : Science et ing. computationnelles 2025-26Hx
Physique 2025-26MA1x
Physique 2025-26MA3x
Science et ingénierie computationelles 2025-26MA1x
Science et ingénierie computationelles 2025-26MA3x
Cursus Sem. Type
Computational science and Engineering MA1, MA3 Opt.
Computational science and engineering minor H Opt.
Ing.-phys MA1, MA3 Opt.
Mechanical engineering MA1, MA3 Opt.
Physicien MA1, MA3 Opt.
Summary The two main topics covered by this course are classical molecular dynamics and the Monte Carlo method. Content

The main focus of this course is the conceptual understanding of the potential and limitations of various simulation algorithms in the context of classical molecular dynamics and the Monte Carlo method. The Lennard-Jones liquid is extensively used for both methodologies as a case study for practical application. The codes for running the simulations are license-free and are provided. The emphasis of this course is on extracting physically relevant information from the simulations. Since the codes are provided, programming abilities may be helpful but do not correspond to the targets of this course. The main themes touched upon in the course are given below:

 

Ordinary differential equations: methods for numerical integration: multistep algorithms and implicit algorithms.

 

Classical molecular dynamics: Verlet algorithm, predictor-corrector algorithms, determination of macroscopic parameters, Nosé-Hoover thermostat, constraints, Ewald summations, application to Lennard-Jones liquids.

 

Random variables: definitions and properties, generators and distribution functions, central-limit theorem.

 

Random walks: binomial and Gaussian distributions, particle diffusion, Brownian motion.

 

Monte Carlo integration: direct sampling, importance sampling, Metropolis algorithm, errors in correlated sampling, Monte-Carlo simulations of Lennard-Jones liquids and of two-dimensional spin systems.

 Learning Prerequisites Recommended courses

Statistical physics

 Important concepts to start the course

Basic concepts from statistical physics

 Learning Outcomes By the end of the course, the student must be able to:
  • Interpret experimental properties using computer simulations based on molecular dynamics and the Monte Carlo method
  • Carry out computer simulations based on molecular dynamics and the Monte Carlo method
  • Synthesize results in the form of a scientific report
  • Choose an appropriate simulation method among those seen in the course
  • Describe the simulation algorithms seen in the course
  • Apply the methodologies seen in the course
  • Explain the simulation algorithms seen in the course and associated issues.
  • Assess / Evaluate errors associated with physical properties extracted from the simulations
 Assessment methods

Report + oral exam = 1 grade

 Resources Virtual desktop infrastructure (VDI) Yes Ressources en bibliothèque
  • Computational physics : an introduction / F.J. Veselyhttp://library.epfl.ch/en/beast?isbn=0-306-46631-7
  • Computational physics / S. E. Kooninhttp://library.epfl.ch/en/beast?isbn=0-8053-5430-1
  • Computational physics / J. M. Thijssenhttp://library.epfl.ch/en/beast?isbn=978-0-521-83346-2
 Websites Moodle Link Physique - master, 2025-2026, Master semestre 1 Physics - master program, 2025-2026, Master semester 1 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 1 MA1 HIVER Master semester 1 MA1 Physique - master PHYS Physics - master program PHYS
Physique PH Physics PH
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2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
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128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
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Physique - master, 2025-2026, Master semestre 3 Physics - master program, 2025-2026, Master semester 3 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 3 MA3 HIVER Master semester 3 MA3 Physique - master PHYS Physics - master program PHYS
Physique PH Physics PH
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Génie mécanique, 2025-2026, Master semestre 1 Mechanical Engineering, 2025-2026, Master semester 1 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 1 MA1 HIVER Master semester 1 MA1 Génie mécanique GM Mechanical Engineering GM
Génie mécanique GM Mechanical Engineering GM
A optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Génie mécanique, 2025-2026, Master semestre 3 Mechanical Engineering, 2025-2026, Master semester 3 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 3 MA3 HIVER Master semester 3 MA3 Génie mécanique GM Mechanical Engineering GM
Génie mécanique GM Mechanical Engineering GM
A optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Ingénierie physique, 2025-2026, Master semestre 1 Applied Physics, 2025-2026, Master semester 1 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 1 MA1 HIVER Master semester 1 MA1 Ingénierie physique ING_PHYS Applied Physics ING_PHYS
Physique PH Physics PH
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Ingénierie physique, 2025-2026, Master semestre 3 Applied Physics, 2025-2026, Master semester 3 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 3 MA3 HIVER Master semester 3 MA3 Ingénierie physique ING_PHYS Applied Physics ING_PHYS
Physique PH Physics PH
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Science et ingénierie computationnelles, 2025-2026, Master semestre 1 Computational science and Engineering, 2025-2026, Master semester 1 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 1 MA1 HIVER Master semester 1 MA1 Science et ingénierie computationnelles MA_CO Computational science and Engineering MA_CO
Mathématiques MA Mathematics MA
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Science et ingénierie computationnelles, 2025-2026, Master semestre 3 Computational science and Engineering, 2025-2026, Master semester 3 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Master semestre 3 MA3 HIVER Master semester 3 MA3 Science et ingénierie computationnelles MA_CO Computational science and Engineering MA_CO
Mathématiques MA Mathematics MA
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Mineur en Science et ingénierie computationnelles, 2025-2026, Semestre automne Computational science and engineering minor, 2025-2026, Autumn semester Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Semestre automne H HIVER Autumn semester H Mineur en Science et ingénierie computationnelles MIN_MA_CO Computational science and engineering minor MIN_MA_CO
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
2 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Pasquarello Alfredo 109250
Physique PH Physics PH
128848626 Computer simulation of physical systems I Computer simulation of physical systems I 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
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