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227-0161-00L 6 Credits BSC , MSC D-ITET , D-MATL , D-MATH , D-PHYS
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Molecular and Materials Modelling

Lecturers & Examiners: Prof. Dr. Daniele Passerone, Carlo Pignedoli
VVZ CR n/a

Last Updated: 2026-02-05 16:39:02

Abstract

The course introduces the basic techniques to interpret experiments with contemporary atomistic simulation, including force fields or ab initio based molecular dynamics and Monte Carlo. Structural and electronic properties will be simulated hands-on for realistic systems.The modern methods of "big data" analysis applied to the screening of chemical structures will be introduced with examples.

Objective

The ability to select a suitable atomistic approach to model a nanoscale system, and to employ a simulation package to compute quantities providing a theoretically sound explanation of a given experiment. This includes knowledge of empirical force fields and insight in electronic structure theory, in particular density functional theory (DFT). Understanding the advantages of Monte Carlo and molecular dynamics (MD), and how these simulation methods can be used to compute various static and dynamic material properties. Basic understanding on how to simulate different spectroscopies (IR, X-ray, UV/VIS). Performing a basic computational experiment: interpreting the experimental input, choosing theory level and model approximations, performing the calculations, collecting and representing the results, discussing the comparison to the experiment.

Content

-Classical force fields in molecular and condensed phase systems -Methods for finding stationary states in a potential energy surface -Monte Carlo techniques applied to nanoscience -Classical molecular dynamics: extracting quantities and relating to experimentally accessible properties -From molecular orbital theory to quantum chemistry: chemical reactions -Condensed phase systems: from periodicity to band structure -Larger scale systems and their electronic properties: density functional theory and its approximations -Advanced molecular dynamics: Correlation functions and extracting free energies -The use of Smooth Overlap of Atomic Positions (SOAP) descriptors in the evaluation of the (dis)similarity of crystalline, disordered and molecular compounds

Resources

Lecture Notes

A script will be made available and complemented by literature references.

Literature

D. Frenkel and B. Smit, Understanding Molecular Simulations, Academic Press, 2002. M. P. Allen and D.J. Tildesley, Computer Simulations of Liquids, Oxford University Press 1990. C. J. Cramer, Essentials of Computational Chemistry. Theories and Models, Wiley 2004 G. L. Miessler, P. J. Fischer, and Donald A. Tarr, Inorganic Chemistry, Pearson 2014. K. Huang, Statistical Mechanics, Wiley, 1987. N. W. Ashcroft, N. D. Mermin, Solid State Physics, Saunders College 1976. E. Kaxiras, Atomic and Electronic Structure of Solids, Cambridge University Press 2010.

Learning Materials (Links)

General Information

Language
English
Levels
BSC , MSC
Frequency
Yearly recurring

Examination

Type
graded semester performance
All registered are automatically registered to the exam. Students who decide not to give the exam need to deregister from My Studies before April 9 2024, otherwise a "no show" will be recorded.The final grade will be the result of a 30 minutes individual oral exam on the course topics (50%) and the cumulative grade about exercises assigned after each exercise appointment (50%).The students will receive a small computational exercise about the topics treated in the class, that could be solved within different programming environments (we provide python based Jupyter notebooks) and if necessary high performance computing resources. A short report and/or answer to a few questions will be delivered at the next lecture appointment.At the end of the oral exam, the solutions will be briefly discussed and a grade will be given which will take into account the commitment and the quality of the solutions/report, as well as the discussion on them at the exam.All registered are automatically registered to the exam. Students who decide not to give the exam need to deregister from My Studies before April 9 2024, otherwise a "no show" will be recorded

Course Components

Type Title Time & Place Hours
lecture Molecular and Materials Modelling
A hands-on course on atomistic simulations (classical and ab initio) applied to realistic systems. The exercises, focused on the analysis of calculations performed on the most advanced packages installed in the Lugano supercomputing center, will be in part based on Jupyter notebooks. Thus a basic knowledge of python is desirable.
  • Wed 08:15-10:00 (ETZ E 9)
2 h weekly
exercise Molecular and Materials Modelling
A hands-on course on atomistic simulations (classical and ab initio) applied to realistic systems. The exercises, focused on the analysis of calculations performed on the most advanced packages installed in the Lugano supercomputing center, will be in part based on Jupyter notebooks. Thus a basic knowledge of python is desirable.
  • Wed 10:15-12:00 (ETZ E 9)
2 h weekly

Offered In