First cycle
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Second cycle
degree courses
Single cycle
degree courses
School of Science
Course unit
SCP7081717, A.A. 2018/19

Information concerning the students who enrolled in A.Y. 2018/19

Information on the course unit
Degree course Second cycle degree in
SC2382, Degree course structure A.Y. 2017/18, A.Y. 2018/19
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Degree course track PHYSICS OF MATTER [002PD]
Number of ECTS credits allocated 6.0
Type of assessment Mark
Website of the academic structure
Department of reference Department of Physics and Astronomy
Mandatory attendance No
Language of instruction English
Single Course unit The Course unit can be attended under the option Single Course unit attendance
Optional Course unit The Course unit can be chosen as Optional Course unit

Teacher in charge FRANCESCO ANCILOTTO FIS/03

Course unit code Course unit name Teacher in charge Degree course code

ECTS: details
Type Scientific-Disciplinary Sector Credits allocated
Educational activities in elective or integrative disciplines FIS/03 Material Physics 6.0

Course unit organization
Period Second semester
Year 1st Year
Teaching method frontal

Type of hours Credits Teaching
Hours of
Individual study
Lecture 6.0 48 102.0 No turn

Start of activities 25/02/2019
End of activities 14/06/2019
Show course schedule 2019/20 Reg.2017 course timetable

Examination board
Board From To Members of the board
1 ultima erogazione 2018/19 20/01/2014 30/11/2020 ANCILOTTO FRANCESCO (Presidente)
FERRARINI ALBERTA (Membro Effettivo)

Prerequisites: Elementary notions of quantum physics and solid state physics.
Fundamentals of thermodynamics: principles, thermodynamic potentials.
No prior knowledge of computer programming is required.
Target skills and knowledge: The aim of this course is to provide the student with a basic understanding of the computational methods used in materials sciences, their capabilities and limitations. This should enable the student:
- to understand how computational methods can be used to rationalize and predict the behavior of materials and the relationship between macroscopic properties and microscopic structure of matter;
- to recognize the numerical techniques suitable for different time and spatial scales;
- to be aware of the underlying assumptions and approximations of different computational techniques.

It is expected that after completion of this course a student will be able to critically evaluate capability and limitations of computational methods in material science and to evaluate the quality of molecular simulation studies reported in the literature.
Furthermore, he/she will reach a deeper understanding of the microscopic origin of physical behavior of matter. Finally he/she will acquire a basic knowledge of common sotware packages.
Examination methods: Oral examination in which the students will discuss written reports, on the results of three numerical simulations (Monte Carlo, Molecular Dynamics and DFT calculations).
Assessment criteria: Understanding of the basic concepts of methods for the numerical simulation of properties of condensed matter. Capability to analyze and present the results of computer simulations.
Course unit contents: Basic concepts of thermodynamics and classical statistical mechanics.
Classical Molecular Dynamics simulations; numerical integration of Newton equations.
Monte Carlo method; Metropolis algorithm.
Simulations in various statistical ensembles.
Common features of simulations methods: initial and boundary conditions; calculation of inter-particle interactions.
Calculation of thermodynamic and transport properties.
Intermolecular interactions: force-fields; atomistic and coarse grained models.

Variational methods for the solution of the Schrodinger equation.
Hartree and Hartree-Fock theory.
Elements of Density Functional Theory (DFT).
'First principles' simulations.

The different computational methods will be discussed in relation their application to topics of interest for material science (crystals, surfaces, soft matter, nanostructured materials).

In the computer exercises, students will carry out simple simulations, using open-source software packages of current use in materials science, and will learn how to interpret and present the results of simulations.
Planned learning activities and teaching methods: This course is taught by prof. Francesco Ancilotto and prof. Alberta Ferrarini.
The course is comprised of lectures and computer exercises.
Additional notes about suggested reading: Handouts and slides provided by the teacher. The teaching material will be made available on the teachers website. Furter material (general articles, papers on specific topics, user guide of software packages,...) will be shared in dropbox.
Textbooks (and optional supplementary readings)
  • M. P. Allen, D. .J. Tildesley, Computer simulation of liquids. Oxford: Oxford University Press, 1987. Cerca nel catalogo
  • D. Frenkel, B. Smit, Understanding Molecular Simulations, 2nd edition. San Diego: Academic Press, 2002. Cerca nel catalogo
  • R. LeSar, Introduction to Computational Materials Science. Cambridge: Cambridge University Press, 2013. Cerca nel catalogo

Innovative teaching methods: Teaching and learning strategies
  • Lecturing
  • Laboratory
  • Problem based learning
  • Working in group
  • Questioning
  • Loading of files and pages (web pages, Moodle, ...)
  • dropbox

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