Atomistic Simulations of Quantum Structures

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Petr Sedlák, Ladislav Kalvoda (guarantor), Jaroslav Hamrle
Petr Sedlák, Ladislav Kalvoda (guarantor), Jaroslav Hamrle
Department of Solid State Engineering

The aim of the course is to introduce and practice the basic simulation approaches currently applicable to atomistic simulations of structure, energy, static and dynamic properties of quantum nanostructures. The course is realized by a combination of theoretical lectures and practical exercises conducted in the KIPL computer classroom within the Materials Studio simulation tool. The knowledge of solids theory and the basics of computer simulations of condensed matter in the extend of master courses at FJFI is assumed. The graduate will acquire the theoretical basis and practical skills needed to implement his own atomistic simulations of quantum structures.

Syllabus of lectures:

1.Construction of low-dimensional structures (2D, 1D, 0D structures; Use of fragment libraries; Periodic boundary conditions)2.Geometric optimization (MD / MC methods; DFT approach –Onetep, Castep, Vasp)3.DFTB+ method (Theory; Slater-Koster libraries, creating / adapting for given model)4.Application of DFTB+ method (Optimization of carbon nanotubes; Electron transport between electrodes using non-equillibrium Green’s function formalism; Calculation of U / I curves, transmission function and electron potential)5.Kinetic Monte Carlo method (Principles; Simulation of surface chemical reaction; Implementation in Kinetix module; Example: CO oxidation on Pt (111) surface)6.Reaction kinetics: Transition state search (Linear response method, principles, numeric base functions and augmented plane waves implementations –DMol3, Turbomole, Gaussian, Castep, Onetep)7.Combined QM / MM calculations (Model design; Setting up calculation in QMera; Analyzing electronic orbitals and contributions to the total energy; Application to organometallic complexes)

Syllabus of tutorials:

as lectures

Study Objective:
Study materials:

Key references: [1] A.R. Leach: Molecular Modeling: Principles and Applications, 2nd edition, Prentice Hall, Harlow 2001. [2] Xin-Zheng Li, En-Ge Wang: Computer Simulations of Molecules and Condensed Matter: From Electronic Structures to Molecular Dynamics. Peking University-World Scientific Advanced Physics Series: Volume 3, 2018. Recommended references:[3] R. M. Martin: Electronic Structure: Basic Theory and Practical Methods (Vol 1), Cambridge University Press, ISBN 0-521-78285-6, Cambridge 2004.[4] Materials Studiohelps and tutorials (Dessault Systems; available through KIPL Computer room)[5] Gaussian, VASP and Turbomole helps and tutorials(2018).

Time-table for winter semester 2021/2022:
Time-table is not available yet
Time-table for summer semester 2021/2022:
Time-table is not available yet
The course is a part of the following study plans:
Data valid to 2022-08-14
For updated information see http://bilakniha.cvut.cz/en/predmet6582906.html