Subject: LABORATORY OF QUANTUM SIMULATION OF MATERIALS (A.A. 2020/2021)
Unit Laboratory of Quantum Simulation of Materials
Microphysics and Material Structure (laboratory)
Knowledge and ability in understanding:
At the end of the course, the Student will be able to analyze simple physical situations related to energetics and electronic structure of bulk, surface and molecular systems.
Capability to apply knowledge and understanding:
At the end of the course, the Student will develop the capability to set up simulations for simple crystal structures, by adopting the better-suited comptational codes.
At the end of the course, the student will develop the ability to indipendently evaluate the solution strategies of new (i.e. not treated in the course) physical problems.
At the end of the course, the Student will develop the ability to report on the results of numerical simulations of material properties, by using a suitable specialized language.
At the end of the course, the Student will develop the ability to analyze physical problems that one can encounter also in non-physical disciplinary areas and to set up appropriate solution strategies.
The students should know the basics of the Structure of Matter and of Solid State Physics.
FOUNDATIONS: Theoretical schemes and modelling
-Introduction to the Computational (Quantum) Physics of Matter and Materials.
-Reference to Hartree and Hartree-Fock theory for the study of electronic properties.
-Hohenberg-Kohn Theorems and Density-Functional Theory (DFT).
-The most common exchange-correlation functionals.
-Pseudopotential method; Types of pseudopotentials.
-The plane-wave basis set.
-Study of low-dymensional systems (2D, 1D, 0D): the supercell technique.
-Structural and electronic properties.
-Ion relaxation. Elastic constants and mechanical properties. Ion dynamics, phonons and vibrational properties.
-Magnetic properties: spin-resolved DFT.
-Reference to classical and quantum Molecular Dynamics.
-Time-Dependent Density-Functional Theory (TDDFT).
LABORATORY: Numerical applications through DFT-based open-source computational odes
-Computing structural properties in bulk solids (semiconductors and metals).
- Computing electronic properties in bulk solids: electronic band structure and density of states.
-Computing structural and electronic properties in solids with surfaces.
-Molecules: geometry optimization, computing energetic levels, electron affinity and ionization potential.
-Chemical reaction: enthalpy calculation.
Participated lectures for the development of the theoretical part of the program. Laboratory activities for the numarical simulation part of the program. Student reception by appointment (Mon 14-16 or fixed by e-mail).
The learning verification will be obtained by means of an exam consisting in the oral presentation/discussion of a written report on one topic of the program. Strategies for student workers: the student workers that cannot atten lectures should inform the teacher, and can study on the suggested textbooks.
Knowledge and ability in understanding:
By attending lectures and using the educational material possibly delivered at the end of the course, the Student will acquire the basic knowledge of the Density-Functional Theory and related applications.
Ability in applying knowledge and understanding:
By means of numerical simulations carried out in the classroom, at the end of the course the Student will be able to apply the achieved knowledge to physical problems concerning the cited topics.
Thanks to the variety of the provided examples, at the end of the course the student will be able to autonomously recognize the appropriate approaches and comutational methods for the different possible problems of modern physics.
Thanks to the possible discussions with the teacher and to the final colloquium, at the end of the course the Student will develop the capability to verbally report on the topics presented during the course, with an appropriate language and formalism.
The study, mostly carried out by using texts and textbooks written in English, will allow the student to develop his-her ability in independent learning and in-depth analysis of side topics.
R M Dreizler e E K U Gross, Density Functional Theory, Springer 1990
H Eschrig, The Fundamentals of Density Functional Theory, Teubener Verlagsgesellschaft, 1996
R G Parr e W Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, 1989
P Giannozzi, Appunti per il corso di Metodi Numerici in Struttura Elettronica, Universita' di Udine, 2008