110 http://isa.epfl.ch/imoniteur_ISAP/ itffichecours.txt?path=EPFL.Etu.FicheCours.HeaderFR itffichecours.txt?path=EPFL.Etu.FicheCours.GlobalNav_js fr 2026 3137232987 6683147 3137232987 2840683608 2840683608 0 0 Science et ingenierie quantiques SIQ SB Faculté des sciences de base School of Basic Sciences !itffichecours.htm?ww_i_matiere=250991626&ww_x_anneeAcad=2840683608&ww_i_section=3137232987&ww_i_niveau=6683147 1696552884 1696552963 2025-2026 COURSE BOOKLET CH-452 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics Lecturers Bonella Sara Language of teaching English Cursus Chemistry and Chemical Engineering (edoc)(2025-2026, EDCH 2025-26)
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)
Minor in Quantum Science and Engineering(2025-2026, Mineur : Science et ingénierie quantiques 2025-26)
Molecular & Biological Chemistry(2025-2026, CGC - Master 2024 chimiste)
Molecular & Biological Chemistry(2025-2026, CGC - Master 2025 chimiste)
Quantum Science and Engineering(2025-2026, SIQ - 2024)
Quantum Science and Engineering(2025-2026, SIQ - 2025)
SemesterMand.OptionFilières
x
Hx
MA1, MA3x
MA1, MA3xA B
MA1, MA3xB
 Credits 4 Session Winter Workload 120h Exam Oral Number of positions Semester Fall Weeks 14 Hours 3 weekly
Courses 2 weekly
Exercises 1 weekly
Study planSemesterMand.OptionFilières
Chimie moléculaire et biologique 2025-26MA1x
Chimie moléculaire et biologique 2025-26MA3x
EDCH - Chemistry and Chemical Engineering 2025-26x
Mineur : Science et ing. computationnelles 2025-26Hx
Mineur : Science et ingénierie quantiques 2025-26Hx
Science et ingénierie computationelles 2025-26MA1xB
Science et ingénierie computationelles 2025-26MA3xB
Science et ingénierie quantiques 2025-26MA1xA B
Science et ingénierie quantiques 2025-26MA3xA B
Cursus Sem. Type
Chemistry and Chemical Engineering Opt.
Chimiste MA1, MA3 Opt.
Computational science and Engineering MA1, MA3 Opt.
Computational science and engineering minor H Opt.
Minor in Quantum Science and Engineering H Opt.
Quantum Science and Engineering MA1, MA3 Opt.
Summary This course will discuss the main methods for the simulation of quantum time dependent properties for molecular systems. Basic notions of density functional theory will be covered. An introduction to simulating nuclear quantum effects for adiabatic and non adiabatic dynamics will be provided. Content

Short repetition

Introduction to classical molecular dynamics simulations for molecular systems

Density Functional theory, basic theorems

 

Advanced topics

Time dependent Schroedinger equation for a system of nuclei and electrons. The coupled channels equation

Integration methods for first principles molecular dynamics with classical ions.

Adiabatic and non adiabatic molecular dynamics: approximate methods for numerical solution

Nuclear quantum effects.

 

 Keywords

simulation and modelling of materials

quantum systems

 Learning Prerequisites Required courses

Basic quantum mechanics

 Important concepts to start the course

Basic concepts of quantum mechanics

Basic knowledge of a programming language (one or more beteween C, Fortran, Matlab, Phyton)

 Learning Outcomes By the end of the course, the student must be able to:
  • Discuss basic equations for quantum evolution of nuclei and electrons
  • Decide which theoretical method is more appropriate to perform quantum molecular dynamics simulations
  • Prove the basic theorems of DFT
  • Interpret input and output of typical community codes for classical and ab initio molecular dynamics
  • Justify the selection of a computational scheme for the solution of a given problem on excited state dynamics
  • Derive different solutions for the combined electron-nuclear dynamics
  • Discuss the evolution of the different electronic structure methods for electronic excited states
  • Assess / Evaluate the range of application of different approximate methods for excited states quantum molecular dynamics
  • Implement simple exact or approximate quantum dynamical schemes in simple codes developed for the course
 Transversal skills
  • Use a work methodology appropriate to the task.
  • Make an oral presentation.
  • Plan and carry out activities in a way which makes optimal use of available time and other resources.
  • Evaluate one's own performance in the team, receive and respond appropriately to feedback.
  • Summarize an article or a technical report.
 Teaching methods

Blackboard and coding excercises

 Expected student activities

Weakly summary (three point bullet list) of lecture material + question

Development (in team) of small research project, computational or based on literature

Oral presentation of research project

 

 Assessment methods

1/4 Evaluation of weakly summaries

1/2 Development and presentation of research project

1/4 Oral exam on course topics

 

 

 Supervision Office hours Yes Assistants Yes Others Office hours to be determined by appointment via email Resources Bibliography


- D. J. Tannor, «Introduction to quantum mechanics. A time-dependent prospective», Univ. Science Books.
- D. Marx, J. Hutter, «Ab-inito molecular dynamics », Cambridge University Press

and lecture notes.

 Ressources en bibliothèque
  • Find the references at the Libraryhttps://slsp-epfl.primo.exlibrisgroup.com/discovery/search?query=course_code,contains,%22CH-452%202025-2026%22&tab41SLSP_EPF_MyInst_and_CI&search_scope=MyInst_and_CI&vid=41SLSP_EPF:prod
 Notes/Handbook

Lecture notes and software material

 Moodle Link Chimie moléculaire et biologique, 2025-2026, Master semestre 1 Molecular & Biological Chemistry, 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 Chimie moléculaire et biologique CGC_CHIM Molecular & Biological Chemistry CGC_CHIM
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Chimie moléculaire et biologique, 2025-2026, Master semestre 3 Molecular & Biological Chemistry, 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 Chimie moléculaire et biologique CGC_CHIM Molecular & Biological Chemistry CGC_CHIM
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 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
B optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 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
B optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Science et ingénierie quantiques, 2025-2026, Master semestre 1 Quantum 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 quantiques SIQ Quantum Science and Engineering SIQ
Science et ingénierie quantiques SIQ Quantum Science and Engineering SIQ
A B optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Science et ingénierie quantiques, 2025-2026, Master semestre 3 Quantum 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 quantiques SIQ Quantum Science and Engineering SIQ
Science et ingénierie quantiques SIQ Quantum Science and Engineering SIQ
A B optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Chimie et génie chimique (edoc), 2025-2026 Chemistry and Chemical Engineering (edoc), 2025-2026 Ecole polytechnique fédérale de Lausanne EPFL Ecole polytechnique fédérale de Lausanne EPFL 2025-2026 Chimie et génie chimique (edoc) EDCH Chemistry and Chemical Engineering (edoc) EDCH
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 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 Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
Mineur en Science et ingénierie quantiques, 2025-2026, Semestre automne Minor in Quantum Science and Engineering, 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 quantiques MIN_SIQ Minor in Quantum Science and Engineering MIN_SIQ
optionnel optional
2 Cours Courses Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
1 Exercices Exercises Heure(s) hebdo x 14 semaines Hour(s) per week x 14 weeks H hebdo H hebdo Bonella Sara 251670
Chimie et génie chimique CGC Chemistry and Chemical Engineering CGC
250991626 Computational methods in molecular quantum mechanics Computational methods in molecular quantum mechanics 4
Oral Oral Crédit Credits 4 Session hiver Session winter HIV HIV
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