First cycle
degree courses
Second cycle
degree courses
Single cycle
degree courses
School of Science
MATERIALS SCIENCE
Course unit
COMPUTATIONAL METHODS IN MATERIAL SCIENCE
SC01122974, A.A. 2017/18

Information concerning the students who enrolled in A.Y. 2017/18

Information on the course unit
Degree course Second cycle degree in
MATERIALS SCIENCE
SC1174, Degree course structure A.Y. 2015/16, A.Y. 2017/18
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Number of ECTS credits allocated 6.0
Type of assessment Mark
Course unit English denomination COMPUTATIONAL METHODS IN MATERIAL SCIENCE
Department of reference Department of Chemical Sciences
Mandatory attendance No
Language of instruction English
Branch PADOVA

Lecturers
Teacher in charge FRANCESCO ANCILOTTO FIS/03
Other lecturers ALBERTA FERRARINI CHIM/02

Mutuated
Course unit code Course unit name Teacher in charge Degree course code
INP5070468 COMPUTATIONAL METHODS FOR MATERIALS SCIENCE FRANCESCO ANCILOTTO IN2191
SCP7081717 COMPUTATIONAL METHODS IN MATERIAL SCIENCE FRANCESCO ANCILOTTO SC2382

ECTS: details
Type Scientific-Disciplinary Sector Credits allocated
Educational activities in elective or integrative disciplines CHIM/02 Physical Chemistry 3.0
Educational activities in elective or integrative disciplines FIS/03 Material Physics 3.0

Mode of delivery (when and how)
Period Second semester
Year 1st Year
Teaching method frontal

Organisation of didactics
Type of hours Credits Hours of
teaching
Hours of
Individual study
Shifts
Lecture 6.0 48 102.0 No turn

Calendar
Start of activities 26/02/2018
End of activities 01/06/2018

Syllabus
Prerequisites: Quantum and solid state physics, physical chemistry.
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 a written report, on the results of simple numerical simulations.
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 software packages that are currently employed in materials science, and they 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: Teaching material will be provided by teachers.
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.
  • R. LeSar, Introduction to Computational Materials Science. Cambridge: Cambridge University Press, 2013. Cerca nel catalogo