227-0161-00L  Molecular and Materials Modelling

SemesterSpring Semester 2021
LecturersD. Passerone, C. Pignedoli
Periodicityyearly recurring course
Language of instructionEnglish

AbstractThe 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.
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, 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
Lecture notesA script will be made available and complemented by literature references.
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.

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.