327-5102-00L  Molecular and Materials Modelling

SemesterSpring Semester 2018
LecturersD. Passerone, C. Pignedoli
Periodicityyearly recurring course
Language of instructionEnglish


327-5102-00 VMolecular and Materials Modelling2 hrs
Fri14-16HIT F 31.2 »
D. Passerone, C. Pignedoli
327-5102-00 UMolecular and Materials Modelling2 hrs
Fri16-18HIT F 21 »
D. Passerone, C. Pignedoli

Catalogue data

Abstract"Molecular and Materials Modelling" introduces the basic techniques to interpret experiments with contemporary atomistic simulation. These techniques include force fields or density functional theory (DFT) based molecular dynamics and Monte Carlo. Structural and electronic properties, thermodynamic and kinetic quantities, and various spectroscopies will be simulated for nanoscale systems.
ObjectiveThe 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, STM, 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.
Lecture notesA script will be made available.
LiteratureD. 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.

Andrew R. Leach, Molecular Modelling, principles and applications, Pearson, 2001

Performance assessment

Performance assessment information (valid until the course unit is held again)
Performance assessment as a semester course
ECTS credits4 credits
ExaminersD. Passerone, C. Pignedoli
Typeend-of-semester examination
Language of examinationEnglish
RepetitionA repetition date will be offered in the first two weeks of the semester immediately consecutive.
Additional information on mode of examinationOral exam, in which results of the computer exercises will be discussed as well

Learning materials

Main linkWeb page of our research group in computational nanoscience.
Only public learning materials are listed.


No information on groups available.


There are no additional restrictions for the registration.

Offered in

Materials Science MasterElective CoursesWInformation
Physics MasterGeneral ElectivesWInformation
Computational Science and Engineering BachelorPhysicsWInformation
Computational Science and Engineering MasterPhysicsWInformation