Computational Physics and Materials Design - NFPL011
Title: Výpočtová fyzika a návrh materiálů
Guaranteed by: Department of Condensed Matter Physics (32-KFKL)
Faculty: Faculty of Mathematics and Physics
Actual: from 2021
Semester: winter
E-Credits: 3
Hours per week, examination: winter s.:2/0, Ex [HT]
Capacity: unlimited
Min. number of students: unlimited
4EU+: no
Virtual mobility / capacity: no
State of the course: taught
Language: Czech, English
Teaching methods: full-time
Note: enabled for web enrollment
Guarantor: doc. RNDr. Karel Carva, Ph.D.
Teacher(s): doc. RNDr. Karel Carva, Ph.D.
Classification: Physics > Solid State Physics
Is pre-requisite for: NFPL126, NBCM042, NFPL002
Is interchangeable with: NBCM040
Opinion survey results   Examination dates   WS schedule   Noticeboard   
Annotation -
First-principles (ab initio) electronic structure calculations - theoretical background (many-body problems, perturbation theory, Green functions, tight-binding model, open systems, substitutional disorder) - application to predict real materials' properties (structure and density, magnetic structure, transport properties), - ab initio methods (KKR, LCAO, LAPW, LMTO, ASW) - handling of corresponding programs (WIEN2k, elk, TB-LMTO) Recommended for master students or post-graduate students.
Last update: Mikšová Kateřina, Mgr. (13.05.2019)
Descriptors - Czech

Forma distanční výuky: přímý on-line přenos výuky konané v posluchárně + interaktivní diskuse nebo konzultace + kontrolovaná četba ze skript nebo z literatury.

Zájemce o předmět prosím o kontakt na karel.carva@mff.cuni.cz, bude předán odkaz na zoom setkání

Last update: Carva Karel, doc. RNDr., Ph.D. (02.10.2020)
Course completion requirements -

The course is completed by passing oral exam. Exam requirements follow the subject syllabus as presented during lectures.

Last update: Carva Karel, doc. RNDr., Ph.D. (11.05.2022)
Literature -

1. I. Turek, V. Drchal, J. Kudrnovský, M. Šob, P. Weinberger, Electronic Structure of Disordered Alloys, Surfaces and Interfaces, Kluwer, Boston, 1997.

2. A. Gonis, Theoretical Materials Science, Materials Research Society, Warrendale, PA, 2000

3. WIEN2k user guide: http://www.wien2k.at/reg_user/textbooks/usersguide.pdf

Last update: CARVA/MFF.CUNI.CZ (20.09.2009)
Requirements to the exam - Czech

Požadavky absolvování ústní zkoušky odpovídají rozsahu sylabu prezentovaném

na přednášce.

Last update: Carva Karel, doc. RNDr., Ph.D. (17.10.2017)
Syllabus -

I. Overview - what can be calculated from first principles, advantages / disadvantages

II. Common formalism:

  • Many body problem - DFT, correlations, various functionals
  • Perturbation theory, Green's functions
  • Tight-binding method (TB), open systems
  • Substitutional disorder - various approximations

III. Ab initio methods, selections of the basis and potentials

  • Linearization vs. Korringa-Kohn-Rostoker approach (KKR)
  • Linear muffin-tin orbitals (LMTO),
  • Linearized augmented plane waves (LAPW),
  • Augmented spherical waves (ASW),
  • Linear combination of atomic orbitals (LCAO)
  • Full potential vs. spherically symmetric potential
  • Pseudopotentials

IV. Applications - properties, its dependences:

  • Density of states, band structure
  • Total energy, equilibrium volume and lattice parameters
  • Local magnetic moments, exchange interactions, spin structures, Curie temperature
  • Transport: ballistic/diffusive, conductivity, spintronics, optical properties

V. Programs to be trained:

  • WIEN2k ((L)APW + local orbitals)
  • TB-LMTO based program
Last update: CARVA/MFF.CUNI.CZ (20.09.2009)