lundi 13 septembre 2021

Numerical Methods in Quantum Mechanics

 Corso di Laurea Magistrale Interateneo (Master) in Physics

Academic Year 2020-2021

Teacher: Paolo Giannozzi, room L1-2-BE, Department of Mathematics, Computer Science and Physics, Via delle Scienze 206, Udine
tel. +39 0432 558216, fax +39 0432 558222
web: http://www.fisica.uniud.it/~giannozz, e-mail: paolo . giannozzi at uniud . it
Office hours: during the semester when possible, I'll be in the Physics building Monday and Wednesday from 9:30 to 11:00. Send me an e-mail or phone me to get an appointment (in Trieste or in Udine) at a different time when not possible.

Course Description

Goals: this course provides an introduction to numerical methods and techniques useful for the numerical solution of quantum mechanical problems, especially in atomic and condensed-matter physics. The course is organized as a series of theoretical lessons in which the physical problems and the numerical concepts needed for their resolution are presented, followed by practical sessions in which examples of implementatation for specific simple problems are presented. The student will learn to use the concepts and to practise scientific programming by modifying and extending the examples presented during the course.

Syllabus: Schroedinger equations in one dimension: techniques for numerical solutions. Solution of the Schroedinger equations for a potential with spherical symmetry. Scattering from a potential. Variational method: expansion on a basis of functions, secular problem, eigenvalues and eigenvectors. Examples: gaussian basis, plane-wave basis. Many-electron systems: Hartree-Fock equations, self-consistent field, exchange interaction. Numerical solution of Hartree-Fock equations in atoms with radial integration and on a gaussian basis set. Introduction to numerical solution of electronic states in molecules. Electronic states in solids: solution of the Schroedinger equation for periodic potentials. Introduction to exact diagonalization of spin systems. Introduction to Density-Functional Theory.

Bibliography
Lecture Notes (updated): Introduction, Ch.1, Ch.2, Ch.3, Ch.4, Ch.5, Ch.6, Ch.7, Ch.8, Ch.9, Ch.10, Ch.11, Appendix, all.
See also: J. M. Thijssen, Computational Physics, Cambridge University Press, Cambridge, 1999, Ch.2-4, 5, 6.1-6.4, 6.7.
A rather detailed introduction to Density-Functional techniques can be found in the first chapters of the lecture notes of my (now defunct) course on Numerical Methods in Electronic Structure.

Requirements: basic knowledge of Quantum Mechanics, of Fortran or C programming, of an operating system (preferrably Linux).

Exam: personal project consisting in the numerical solution of a problem, followed by oral examination (typically consisting in the discussion of a subject, different from the one of the personal project, chosen by the student). Contact me a few weeks before the exam to receive the personal project (if not yet assigned) and to set a date. A short written report on the personal project and the related code(s) should be provided no later than the day before the exam.


Schedule

The course starts on March 8th. Classes are held online on Teams (Link on , https://corsi.units.it/didattica-a-distanza, send me an email if you cannot find it) until further notice
  • Monday 11-13, Aula C
  • Wednesday 11-13, Lab. T21
Deviation from the above schedule are marked in boldface in the detailed table of arguments (subject to changes>/i>) below.

N.

Date

Subject

1.
8 March
One-dimensional Schroedinger equation:
Reminder: harmonic oscillator, analytical solution. Discretization, Numerov algorithm, numerical stability, eigenvalue search using stable outwards and inwards integrations. (Notes: Ch.1)
2.
10 March
practical session
Numerical solution of the one-dimensional Schroedinger equation:
examples for the harmonic oscillator (code harmonic0: fortran, C; code harmonic1: fortran, C).
3.
15 March
Three-dimensional Schroedinger equation:
Central potentials, variable separation, logarithmic grids, perturbative estimate to accelerate eigenvalue convergence. (Notes: Ch.2). A glimpse on true three-dimensional problems on a grid. (Notes: appendix A)
4.
17 March
practical session
Numerical solution for spherically symmetric potentials:
example for Hydrogen atom (code hydrogen_radial: fortran, C)
5.
22 March
Scattering from a potential:
cross section, phase shifts, resonances. (Notes: Ch.3; Thijssen: Ch.2)
6.
24 March
pratical session
Calculation of cross sections:
numerical solution for Lennard-Jones potential (code crossection: fortran, C).
7.
29 March
Variational method:
Schroedinger equation as minimum problem, expansion on a basis of functions, secular problem, introduction to diagonalization algorithms. (Notes: Ch.4; Thijssen: Ch.3)
8.
31 March
pratical session
Variational method using an orthonormal basis set:
example of a potential well in plane waves (code pwell: fortran, C).
9.
12 April
Non-orthonormal basis sets:
gaussian functions. (Notes: Ch.5)
10.
14 April
practical session
Variational method with gaussian basis set:
solution for Hydrogen atom (code hydrogen_gauss: fortran, C)
11.
19 April
The Hartree-Fock method:
Slater determinants, Hartree-Fock equations, self-consistent field. (Notes: Ch.6; Thijssen: Ch.4.1-4.5)
12.
21 April
practical session
He atom in Hartree-Fock approximation:
solution with radial integration and self-consistency (code helium_hf_radial: fortran, C).
13.
26 April
Molecules:
Born-Oppenheimer approximation, potential energy surface, diatomic molecules. introduction to numerical solution for molecules. (Notes: Ch.7; Thijssen: Ch.4.6-4.8)
14.
28 April
practical session
Molecules with gaussian basis:
solution of Hartree-Fock equations on a gaussian basis for a H2 molecule (code h2_hf_gauss: fortran, C).
15.
3 May
Electronic states in crystals:
Bloch theorem, band structure. (Notes: Ch.8; Thijssen: Ch.4.6-4.8)
16.
5 May
practical session
Periodic potentials:
numerical solution with plane waves of the Kronig-Penney model (code periodicwell: fortran, C; example of usage of FFT: fortran, C).
17.
10 May
Electronic states in crystals II:
three-dimensional case, methods of solution, plane wave basis set, introduction to the concept of pseudopotential. (Notes: Ch.9; Thijssen: Ch.6.1-6.4, 6.7)
18.
12 May
pratical session
Pseudopotentials:
solution of the Cohen-Bergstresser model for Silicon (code cohenbergstresser: fortran, C).
19.
17 May
Spin systems
Introduction to spin systems: Heisenberg model, exact diagonalization, iterative methods for diagonalization, sparseness. (Notes: Ch.10)
20.
19 May
practical session
Exact Diagonalization
Solution of the Heisenberg model with Lanczos chains (code heisenberg_exact: fortran, C).
21.
24 May

Density-Functional Theory
Hohenberg-Kohn theorem, Kohn-Sham equations (Notes: Ch.11)
22.
26 May
semi-practical session
DFT with plane waves and pseudopotentials
Fast Fourier-Trasform and iterative techniques; sample code ah (fortran, C) solving Si with Appelbaum-Hamann pseudopotentials).
23.
31 May

Density-Functional Theory II

24.
7 June

Assignment of exam problems

Last modified 23 May 2021

PAOLO GIANNOZZI

 Paolo

 

PAOLO GIANNOZZI
Professore Associato, struttura della materia

Dipartimento di Scienze Matematiche, Informatiche e Fisiche, Università di Udine, Polo dei Rizzi
Via delle Scienze 206, I-33100 Udine, Italy
tel. (+39)-0432-558216, fax -558222
e-mail: paolo.giannozzi at uniud.it

Ricevimento studenti: sempre, se libero. Se volete essere sicuri di trovarmi, speditemi un messaggio

 

 


TEACHING/DIDATTICA


SHORT CV

1958  Born in Poggibonsi (Siena, Italy)
1982  Laurea (Degree) in Physics, Università di Pisa (Italy)
1988  Docteur ès Sciences (Ph.D.), Université de Lausanne (Switzerland)
1992  Ricercatore (assistant professor) at Scuola Normale Superiore di Pisa
2006  Professor ("associato") at Università di Udine
2013  Fellow of the American Physical Society, Division of Computational Physics
CURRENT SCIENTIFIC INTERESTS
  • Structure and electronic transport in nanostructures
  • New methods for the calculation of hybrid functionals in a plane-wave basis set
  • Verification and validation in electronic-structure calculations
  • Development of software for electronic-structure calculations

Slides of recent talks


RECENT PUBLICATIONS

  • Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application, M. G. Pala, P. Giannozzi, D. Esseni, Phys. Rev. B 102, 045410 (2020).
  • Quantum ESPRESSO toward the exascale, P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, S. Baroni, J. Chem. Phys. 152, 154105 (2020).
  • Improved understanding of metal-graphene contacts, F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, D. Esseni, Microelectronic Engineering, 216, 111035 (2019).
  • Fast hybrid density-functional computations using plane-wave basis sets, I. Carnimeo, S. Baroni, P. Giannozzi, Electron. Struct. 1, 015009 (2019)
  • Quantum Crystallography: Current Developments and Future Perspectives, A. Genoni et al., Chem. Eur. J. 24, 10881-10905 (2018)

Complete list of publications, with links to pdf files if available


IN REAL LIFE



 http://www.fisica.uniud.it/~giannozz/

 

samedi 11 septembre 2021

Quantum Mechanics for Engineers

 

Leon van Dommelen

08/26/18 Version 5.63 alpha


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