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Lecturer(s)
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Futera Zdeněk, doc. RNDr. Ph.D.
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Course content
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The advanced computational approaches for the treatment of specific topics relevant to molecular physics and materials science will be discussed in this course. The students are supposed to be already familiar with basic classical molecular mechanics, basic many-body quantum techniques like Hartree-Fock method, and density functional theory (DFT), that are lectured in separate courses. Here, focus will be put on specific topics and applications beyond the scope of those courses. The following topics are suggested, each spanning approx. two lectures where the related theory will be introduced first, then applications to specific systems will be discussed and demonstrated practically using the appropriate quantum-calculation software (e.g., Gaussian, ORCA, CP2K). However, the list of topics is not fixed and might be adapted depending on interest and specialization of the attendees. 1. Dispersion interactions (London dispersion and van der Waals interactions as many-body electronic effects; Grimme´s empirical corrections; correlation-corrected DFT functionals; many-body treatments). 2. Reaction mechanisms and kinetics (potential energy surfaces; local minima, maxima, and saddle points; transition state optimization methods; Hessian-based schemes; string methods). 3. Optical spectra (single reference vs. multireference excited-state calculations, ZINDO/S, CIS, EOM-CCSD, TDDFT, CASSCF, CASPT2, NEVPT2, MRCI, DMRG). 4. Surfaces and interfaces (surface states, termination, and reconstruction; evaluation of the work function; band alignment treatment techniques; molecular adsorption; semiconductor vs. metals). 5. Large systems (hybrid QM/MM treatment with a focus on mechanical vs. electronic embedding, frozen orbitals vs. link atoms; linear-scaling DFT methods; fragmentation and multi-scale schemes). 6. Electrochemistry (bias potential and electric-field treatment; inner vs. outer potential; redox potential calculations; electron transfer on solid/liquid interfaces; interpretation of CV curves; electrocatalysis). In the tutorials, practical aspects of the above-mentioned topics will be demonstrated, including the selection and use of suitable software, remote connection and work on computer clusters, creation of computer models, and setup of specific calculations.
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Learning activities and teaching methods
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unspecified
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Learning outcomes
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Attendees of this course will acquire knowledge about specialized computer methods and simulation techniques that are used for supporting, analyzing, and interpreting experimental data measured on molecular systems and solid-state materials.
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Prerequisites
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The student is expected to have a basic knowledge of molecular physics, optics, solid-state theory, and quantum theory at the level of a master´s degree programme in physics. This course is recommended after completion of the courses UFY/475 and UFY/522.
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Assessment methods and criteria
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unspecified
In the tutorials, practical aspects of the above-mentioned topics will be demonstrated, including the selection and use of suitable software, remote connection and work on computer clusters, creation of computer models, and setup of specific calculations.
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Recommended literature
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As the discussed topics are advanced and not systematically covered in available textbooks, relevant reviews and original scientific articles will be recommended as study materials. Further, lecturer notes to each topic will be provided..
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Berland, K. et al.: Van der Waals Forces in Density Functional Theory: A Review of the vdW-DF Method. Rep. Prog. Phys. 78, 066501 (2015), DOI: 10.1088/0034-4885/78/6/066501.
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Csizi, K.-S. et al.: Universal QM/MM Approaches for General Nanoscale Applications. WIREs. Comput. Mol. Sci. 13, e1656 (2023), DOI: 10.1002/wcms.1656.
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Grimme, S. et al.: Dispersion-Corrected Mean-Field Electronic Structure Methods. Chem. Rev. 116, 5105 (2016), DOI: 10.1021/acs.chemrev.5b00533.
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Liao, X. et al: Density Functional Theory for Electrocatalysis. Energy & Environ. Mater. 5, 157 (2022), DOI: 10.1002/eem2.12204.
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Lipparini, F. and Mennucci, B.: Hybrid QM/Classical Models: Methodological Advances and New Applications. Chem. Phys. Rev. 2, 041303 (2021), DOI: 10.1063/5.0064075.
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Lischka, H. et al.: Multireference Approaches or Excited States of Molecules. Chem. Rev. 118, 7293 (2018), DOI: 10.1021/acs.chemrev.8b00244.
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Nakata, A. et al.: Large Scale and Linear Scaling DFT with the CONQUEST Code. J. Chem. Phys. 152, 164112 (2020), DOI: 10.1063/5.0005074.
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Vzhledem k tomu, že probíraná témata jsou pokročilá, aktuální, a nedostatečně pokrytá v běžných učebnicích či studijních textech, budou jako studijní literatura doporučeny vhodná review a původní vědecké články. Kromě toho budou mít posluchači k dispozici poznámky přednášejícího ke každému z probíraných témat..
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Yang, X.-H. et al.: Recent Progress on Multiscale Modeling of Electrochemistry. WIREs Comput. Mol. Sci. 12, e1559 (2022), DOI: 10.1002/wcms.1559.
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