{"id":65,"date":"2023-12-21T13:47:14","date_gmt":"2023-12-21T13:47:14","guid":{"rendered":"https:\/\/yzaz.net\/irsec17\/?page_id=65"},"modified":"2023-12-21T13:47:31","modified_gmt":"2023-12-21T13:47:31","slug":"tutorial1","status":"publish","type":"page","link":"https:\/\/yzaz.net\/irsec17\/tutorial1\/","title":{"rendered":"T1 – Ab-initio Electronic Structure Theory and its application to solids"},"content":{"rendered":"

Description<\/h2>\n

The main aim of the Simulation workshop session is to calculate some materials properties including lattices constants, band structure, and density of state, optical properties \u2026.
\nThese properties depend on the total electronic wave function which may be calculated using Schrodinger equation or depend on the total electronic density which may be calculated using the Density Functional Theory (DFT).
\nMany codes have been used to calculate the electronic density. For example the Wien2k code is based on the Kohn-Sham formalism of the density functional theory using Full- Potential Linearized Augmented Plane Wave method (FP-LAPW).KKR-CPA,VASP \u2026
\nThe KKR-CPA first-principles theory:<\/strong>
\nThe KKR-CPA is a first-principles theory of the electronic structure of random solid solution alloys in which electronic structure problem is solved using multiple scattering theory Green\u2019s function methods and the effects of disorder on the electronic structure are treated using the CPA. The CPA can be viewed as a mean field theory that provides the best single-site theory of the effects of disorder on the electronic structure. The KKR-CPA allows direct calculation of the configurationally averaged properties of the alloy\u2014configurationally averaged DOS, charge density and Bloch spectral function (BSF). We review some recent conceptual improvements of the Korringa\u2013Kohn\u2013 Rostoker (KKR) Green function method for electronic structure calculations. After an introduction into the KKR\u2013Green function method we present an extension of this method into an accurate full-potential scheme, which allows calculation of forces and lattice relaxations.<\/p>\n

Register online<\/h2>\n

Register<\/a><\/p>\n

Duration<\/h2>\n

2 x an hour and a half: From 6:30 pm on December 04-05, 2017.<\/p>\n

Timetable<\/h2>\n

Session 1:<\/h3>\n

(1,5 Hours, from 6:30 pm on December 04, 2017).<\/em>
\nI. Basic Density Functional Theory (DFT)
\n\u2013 The Fundamentals ofDensity Functional Theory.
\n\u2013 The Hohenberg\u2013Kohn theorems and equations.
\n\u2013 The Kohn-Sham method.
\n\u2013 Usual approximations in DFT.<\/p>\n

II. First-principles theory
\n\u2013 Ab-initio calculations.
\n\u2013 Electronic structure calculations.
\n\u2013 Band structure calculationsand the electronic density of states (DOS).<\/p>\n

III. DFT simulation codes.
\n\u2013 Akkai-Kkr, Wien2k, Quantum-Espresso, and VASP codes.
\n\u2013 The Coherent Potential Approximation (CPA),Akkai-Kkr code.
\n\u2013 Installing under Linux and running the Akai-Kkr program.
\n\u2013 Input file for KKR-CPA: necessary parameters.
\n\u2013 Graphical user interface:x band.<\/p>\n

Session 2:<\/h3>\n

(1,5 Hours, from 6:30 pm on December 05, 2017).<\/em><\/p>\n