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Study of Diradicals By Explicitly Correlated Multireference Coupled Cluster Methods
Švaňa, Matej ; Pittner, Jiří (advisor) ; Pitoňák, Michal (referee)
Title: Study of Diradicals by Explicitly Correlated Multireference Coupled Cluster Methods Author: Matej Švaňa Department: Department of Physical and Macromelecular Chemistry Supervisor: Mgr. Jiří Pittner, Dr. rer. nat., J. Heyrovský Institute of Physical Chemistry Abstract: Total energies of cyclopropane, trimethylene, and propylidene were calculated with conventional post-HF CCSD(T), BWCCSD(T), MkCCSD(T) methods and their explicitly correlated alternatives. Main aims of the the- sis were to compare the basis set convergence of total energies and relative energies between cyclopropane and trimethylene/propylidene, both at the conventional and the explicitly correlated levels. It was shown that use of explicit correlation accelerates the convergence of the total energy by one or- der of basis set quality, resulting in considerable savings in computational times. Also, the MkCCSD(T)-F12/QZ and the BWCCSD(T)-F12/QZ calcula- tions belong to the most sophisticated approaches employed for estimation of the relative energies of cyclopropane and trimethylene/propylidene to date. Keywords: explicitly correlated, coupled cluster, multi-reference, cyclopropane isomerisation, trimethylene, propylidene 1
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Tourism of wheelchair users in national parks of Czechia
Dobruská, Pavlína ; Fialová, Dana (advisor) ; Pitoňák, Michal (referee)
The theme of this thesis is a specific form of tourism - the tourism of wheelchair users in national parks of Czechia. The definition of basic terms and needs of wheelchair users is described in a theoretical part of thesis. Most of the thesis surveys option in specific national parks, it focuses on hiking trails with use for paraplegics specifically and their classification. The availability of information and available resources is key aspect for persons with reduced mobility. The main output is unified classification of hiking trails for wheelchairs users becouse there is not unified classification of hiking trails in specific national parks nor in Czechia. The unified classification has been applied for concrete trails in specific national parks. Created classification has been consulted with specialists in this domain and wheelchair users together. The feedback shows real possibility of use in practices and its benefit for people with reduces mobility. Keywords: physical disability, handicap - wheelchair user - tourism - tourism market (supply and demand) - barrier - national park - nature reservation
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Parallel Implementation of Multireference Coupled Clusters Methods and Calculations on Large Systems
Brabec, Jiří ; Pittner, Jiří (advisor) ; Fišer, Jiří (referee) ; Pitoňák, Michal (referee)
Firstly, we have developed a Tensor Contraction Engine-based implementation of the BW-MRCCSD approach. The scalability tests have been performed across thousand of cores. We have further developed a novel two-level parallel algorithm for Hilbert-space MRCC methods which uses the processor groups. In this approach, references are distributed among processor groups (reference-level parallelism) and tasks of each reference are distributed inside of a given processor group (task-level parallelism). We have shown that our implementation scales across 24000 cores. The usability of our code was demonstrated on larger systems (dodecane, polycarbenes and naphthyne isomers). Finally, we present novel universal state- selective (USS) corrections to the state-specific MRCC methods. The USS-corrected MRCC results were compared with the full configuration interaction (FCI) results.
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Queer geography of Czechia: Heteronormativity of space
Pitoňák, Michal ; Šiftová, Jana (advisor) ; Matoušek, Roman (referee)
Drawing on rigorous foreign, both Western and non-Western, literature, this thesis introduces sexuality and its connected spatial conceptualizations to Czech geography. In the beginning of the theoretical part, I discuss the framework under which geography studies sexuality. Then, I discuss the crucial terminology while pointing out at some changes in it. After understanding some of the major terminological issues, I delve into a description of the multiple and diverse development of sexuality related geographies. Focusing on queer geography, I delineate the queer standpoint and concentrate on understanding the spatial construction of sexuality in space while unveiling the heteronormativity of space. Using the queer approach, I implicitly deconstruct the binary of public and private space by pointing out at its spuriousness regarding the sexuality. I present a queer bar as a typical queer space while revealing the sexual closetedness of LGBTIQ people. Then I introduce the school environment as, for the time being, a typical heteronormative space and institution. In the end of the theoretical part, I discuss the queer practices of destabilizing heteronormativity both at school and in public space. In the empirical part of the thesis, I discuss the methodology of my internet based chain-referral...
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