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Explicitly correlated multireference coupled cluster computations
Švaňa, Matej ; Pittner, Jiří (advisor) ; Nachtigall, Petr (referee)
Title: Explicitly Correlated Multireference Coupled Cluster Computations 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 for the bent singlet state of carbene molecule were calculated using post-HF CCSD, CCSD-F12, MR BWCSSD, and MR BWCC- SD-F12 methods. Main aim of the thesis was to compare the energy con- vergence with respect to cardinal number X of the basis set used for the conventional MR BWCCSD method and its explicitly correlated counter- part. Also, weights of the references within the multireference calculations were compared. It was shown that use of explicit correlation within the mul- tireference approach, as well as for the single-reference approach, speeds up the convergence of energy by an order when considering the cardinal number of basis set. Keywords: coupled clusters, multireference, explicitly correlated, F12, car- bene 1
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Computational Study of the Interactions of Transition Metal Complexes with Biomolecules Using Quantum Chemical Methods.
Šebesta, Filip ; Burda, Jaroslav (advisor) ; Sochorová Vokáčová, Zuzana (referee)
It has been proven that platinum complexes are active in anticancer treatment as well as several other transition metals. There is an effort in recent medicine to replace cisplatin complexes by drugs with smaller side effects. This work focuses on the reaction of 5'-dGMP (2'-deoxyguanosine- 5'˗monophosphate) with a platinum complex PtIV (dach)Cl4 (dach=diaminocyclohexane) forming PtIV (dach)Cl3(N7-cGMP) complex. The explored reaction can be divided into two (independent) steps: cyclization of phosphate and substitution reaction where a new complex with coordinate- covalent bond between platinum atom and nitrogen N7 of guanine is formed releasing chloride particle. Here I studied geometry parameters which are important in the above mentioned reaction. The reaction course is observed from the thermodynamic point of view. The structures were optimized at the DFT level with B3LYP functional in basis set 6-31G* and PCM/UA0 solvation model. The energy parameters and electron density distribution were computed at the B3LYP/6˗311++G(2df,2pd) level in the D˗PCM/sUAKS solvation model.
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Extrakce fototextur pro 3D fotometrickou rekonstrukci
Peroutková, Hedvika ; Suk, Tomáš (referee) ; Buriánek, Jan (advisor)
This thesis deals with the problem of creating textures from photographs, especially for a computer model of buildings. The fact that images are taken from diff erent views and border points of a texture are known is supposed in this thesis. Within the frame of this thesis a system for texture extraction from photographs, searching correspondences in textures and merging textures from di erent views to the fi nal high quality texture suitable for a given model was developed. The problem of registration textures obtained from di fferent images is solved both by feature method based on SIFT descriptors and by method arisen from a deformation model. The implemented methods are also applicable for texturing of huge models in suffi cient quality. We restrict our task to texturing 3D surface models built up from planar faces.
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Database of conservator reports with text searching and image retrieval
Beneš, Miroslav
The goal of this work is to design a database of conservator reports with text searching and image retrieval. Conservator report documents the process of artwork restoration. Database would represent a knowledge base, which could be used as a information source. Database could also make use of acquired experiences for restoration of other artworks. Several small samples are taken from artwork's surface. They are analysed and two pictures are taken. One in white light, the other in ultraviolet light. The co-occurrence matrices of various displacement vectors are computed from these images. Several features are extracted from the matrices. The feature vectors of images in database and query images are then used for similarity comparation.
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Government simulation game
Dekánek, Matúš ; Hric, Jan (referee) ; Zajíček, Ondřej (advisor)
The aim of this work is to design and implement a model of state`s economy and to use it in a game. The virtual world contains centers of production, which can be full of various productions. These buy raw materials and sell their products earning a profit. The model is designed to be very flexible and allows broad setting possibilities. A player should be able to gain profit and major market share trough proper investments and adjusting parameters of his production capacities. There is also a simple computer opponent in the game, to compete with for the market share. The game has GUI, the model as such is independent on the user interface. The program was implemented using a multi-platform open-source library wxWidgets for c++, it can therefore run both on linux and Windows OS.
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Modelling of land cover change in abandoned landscape using time series of aerial photography
Brůna, Josef ; Jačková, Kateřina (referee) ; Vojta, Jaroslav (advisor)
Obsah 5 English abstract This thesis deals with modelling of land cover change in abandoned landscape. The study site is located in the military area Hradiště, around the former village Tocov, it is 2,5 km long and 2 km wide. Due to lack of historical vegetation data on landscape scale, historical aerial photographs were used as a primary source of data. They were orthorectified, mosaicked and automatically object oriented then classified in two categories woodland and grassland. Changes between two successive classified images were modelled with generalized linear models with mixed effects (lmer). Variables that were derived from digital elevation model, former land use and spatial variables computed with algorithms based on cellular automata were used. In order to verify the model predictions with the actual situation and for easier interpretation and visualization of results, a new application PEMZOK (Spatially explicit model of overgrowth of abandoned landscape) was developed and is one of the results of this work. Rapid rate of overgrowth of remaining grasslands was found. The largest observed effect on the spread of trees had the distance to the nearest tree or shrub and density of trees in the vicinity (15 m × 15 m) and the wider neighbourhood (105 m × 105 m). Models with these variables and land use...
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Compiler generator based on restarting automata
Procházka, Jan ; Plátek, Martin (referee) ; Mráz, František (advisor)
Restarting automata, in their most general form, represent a very strong theoretical model recognizing much wider class of languages than the class of context-free ones. Hence, our goal was to design a tool which for a given restarting automaton (in human-readable format) generates a program computing the meaning of an input text. In order to enable that, this thesis extends the model of restarting automata by adding semantics to its meta-instruction. The resulting program is a compiler-compiler (CCRA) inspired by the tools such as flex or bison. However, the CCRA uses restarting automaton instead of a context-free grammar. The implementation as well as the output are realized in C++ which ensures the compatibility with both Windows and Linux systems.
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Visualization in vector spaces
Klímek, Jakub ; Hladík, Milan (referee) ; Fiala, Jiří (advisor)
The goal was to create a set of Java applets, which would serve as an addition to the teaching of Linear algebra. These applets make possible to compute with rational numbers, real numbers, complex numbers and Zp - integers modulo prime p using addition, subtraction, multiplication and division. It is also possible to compute with vectors of elements of those spaces using addition and subtraction of vectors and multiplication and division by scalar. In addition, the vector calculator can figure coordinates of a vector, determine a linearly independent subset of vectors and, when in standard scalar product space, figure an orthogonal projection onto a subspace generated by a set of vectors. The advantage of these applets is their ease of use simulating a classical handheld calculator.
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