The subject of this Master's thesis is the design of a road bridge on the D1 in the section Lietavská Lúčka - Višňové in the Žilina Region, Žilina District, Slovak Republic. The bridge is used to cross the valley in KM 4,313 and the road in KM 4,410. Three variants of bridging were proposed, but further in the work an assessment is made on one of the variants. The total length of the superstructure is 354.00 m, the theoretical total span of the structure is 352.00 m. The bridge has 4 spans and is constructed by free cantilever method .The locations of the supports were limited by unsuitable geological conditions at the construction site (active shear area in Quaternary sediments), especially in span No. 3 (span lenght 104.00 m) and span No. 4 (span lenght 75.00 m). The monolithic part of the bridge structure will be concreted by free cantilever method with the largest length of the cantilever 52.00 m. The outermost parts of fields No. 1 and No. 4 will be cast-in-place using fixed scaffolding.

The subject of the diploma thesis is a design of a highway bridge across the Svratka river in Brno. Among three options, the arch bridge with a trapezoidal bridge deck from prestressed concrete was chosen. The load effect is calculated with the assistance of Scia Engineer software. The design and the assessment of the structure are made for the ultimate limit state and serviceability limit state. Static assessment is done by hand calculation according to CSN EN 1992-2. The thesis includes drawings and visualizations of the bridge structure.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第20904号 / 理博第4356号 / 新制||理||1625(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)教授 杉本 茂樹, 教授 川合 光, 准教授 國友 浩 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

The exact exchange-correlation kernel is a functional derivative of the exact time-dependent exchange-correlation (XC) potential with respect to the time-dependent density, evaluated at the ground-state density. As the XC potential is not known, the exact kernel is also unavailable. Therefore, it must be modeled either using many-body perturbation theory or by satisfying the exact constraints for various prototype systems such as the paradigm uniform electron gas (UEG). The random phase approximation (RPA) neglects the kernel, therefore, fails to provide the accurate ground- and excited-state properties for various systems from a simple uniform electron gas to more complex periodic ones. There are numerous corrections to RPA available, including kernel-corrected RPA, often called the beyond-RPA (bRPA) methods. In this work, we employed various bRPA methods for a diverse set of systems together with RPA. At first, we applied RPA based methods to study the phase stability of the cesium halides. Cesium halides phase stability is one of the stringent tests for a density functional approximation to assess its accuracy for dispersion interaction. Experimentally, CsF prefers the rocksalt (B1) phase, while the other halides CsCl, CsBr, and CsI prefer the cesium chloride (B2) phase. Without dispersion interaction, PBE and PBE0 predict all halides to prefer the B1 phase. However, all RPA based methods predict the experimental observations. The bRPA methods usually improve the quantitative prediction over RPA for the ground-state equilibrium properties of cesium halides. Next, we explored binary intermetallic alloys, where we showed that RPA successfully predicts the accurate formation energies of weakly bonded alloys. However, a kernel corrected RPA is needed when dealing with strongly bonded alloys with partially filled d-band metals. We utilized the renormalized ALDA (rALDA) and rAPBE kernel as bRPA methods. Exact constraints and appropriate norms such as the uniform electron gas are very useful to construct various approximations for the exchange-correlation potentials in the ground-state, and the exchange-correlation kernel in the linear-response theory within the TDDFT. These mathematical formulations not only guide us to formulate more robust nonempirical methods, but they also have more predictive power. We showed the importance of these constraints by calculating plasmon dispersion of the uniform electron gas using the non-local, energy-optimized (NEO) kernel using only a few constraints. More predictive power comes with more constraint satisfaction. As a result, we developed a new wavevector- and frequency-dependent exchange-correlation kernel that satisfies all the constraints that it should satisfy with a real frequency. It gives accurate ground-state correlation energy and describes the charge density wave in low-density UEG. It also predicts an accurate plasmon dispersion with a finite lifetime at wavevectors less than the critical one, where the plasmon dispersion meets the electron-hole continuum. / Physics

The famous Moore's law states: Since the invention of the integrated circuit, the number of transistors that can be placed on an integrated circuit has increased exponentially, doubling approximately every two years. As a result of the downscaling of the size of the transistor, quantum effects have become increasingly important while affecting significantly the device performances. Nowadays, at the nanometer scale, inter-atomic interactions and quantum mechanical properties need to be studied extensively. Device and material simulations are important to achieve these goals because they are flexible and less expensive than experiments. They are also important for designing and characterizing new generation of electronic device such as silicon nanowire or carbon nanotube (CNT) transistors. Several modeling methods have been developed and applied to electronic structure calculations, such as: Hartree-Fock, density functional theory (DFT), empirical tight-binding, etc. For transport simulations, most of the device community focuses on studying the stationary problem for obtaining characteristics such as I-V curves. The non-equilibrium transport problem is then often addressed by solving a multitude of time-independent Schrodinger-type equation for all possible energies. On the other hand, for many other electronic applications including high-frequency electronics response (e.g. when a time-dependent potential is applied to the system), the description of the system behavior necessitate insights on the time dependent electron dynamics. To address this problem, it is then necessary to solve a time-dependent Schrodinger-type equation. In this thesis, we will focus on solving time-dependent problems with application to CNTs. We will be identifying all the numerical difficulties and propose new effective modeling and numerical schemes to address the current limitations in time-dependent quantum simulations. we will point out that two numerical errors may occur: an integration error and the anti-commutation issue error; the direct computation above being mathematically equivalent to performing the integration of the time dependent Hamiltonian using a rectangle numerical quadrature formula along the total simulation times. After careful study and many numerical experiments, we found that the Gaussian quadrature scheme provides a good trade off between computational consumption and numerically accuracy, meanwhile unitary, stability and time reversal properties are well preserved. The new Gaussian quadrature integration scheme uses (i) much fewer points in time to approximate the integral of the Hamiltonian, (ii) ordered exponential to factorize the time evolution operator, (iii) FEM discretize techniques (iv) and at last, the FEAST eigenvalue solver to diagonalize and solve each exponential.

This thesis is focused on the alignment studies of the vertex detector during first years of the Belle II detector operation and the first prompt sin 2ϕ1 analysis using the first rel- evant data collected by the detector. Firstly, the Belle II detector and the SuperKEKB accelerator is introduced. Secondly, the software framework and tools operation is ex- plained, then the alignment procedure and developed validation procedures are described in detail. Fourth section reports about the first years of the detector operation. Next three sections are related to different alignment studies during thee different periods of the vertex detector operation: the Phase 2, VXD Commissioning and beginning of the Phase 3 early. The last section covers the time-dependent CP Violation and mixing measurements performed using the data collected prior to the 11en of May 2020. 1

Climate change results to more extreme and frequent flood events that induce extra risk to flood protection structures such as levees. Thus, estimation of the probability of levee failure is of utmost importance when it comes to structural safety and flood risk assessment. This master thesis focuses on the estimation of the probability of levee failure owing to backward erosion at the foundation of the levee. For the estimation of the probability of failure three breach models of different complexity were developed and site-specified data were used from the Paglia river area and an assessment of the results followed. Besides the breach models, a 2-D hydraulic model was also built where breach scenarios were used to assess the associated flood risk. The results showed that the complexity of the breach model plays significant role to the estimated probability of failure. The simplest model estimated the lowest probability, while the complex the highest. Consequently, the associated to the complex model flood risk was higher than the other two. / Klimatförändringarna är ett allmänt problem som bland annat resulterar i ökad risk för extrema hydrologiska händelser. Av dessa extrema händelser är översvämningar bland de mest förekommande. För att tackla problemen med översvämningsriskerna används skyddsvallar som en av de vanligaste anläggningarna bland olika översvämningsskydd. Vid ett tillräckligt högt flöde kan dock den ökade belastningen på skyddsvallen orsaka att skyddsvallen havererar. En skyddsvall kan haverera på grund av flera fysikaliska fenomen, varav de vanligaste är inre erosion, otillräcklig släntstabilitet samt överspolning. Risken för att en skyddsvall havererar, det vill säga brottrisken, kan beräknas med olika metoder. Sannolikhetsbaserade metoder har nyligen växt fram som ett allt viktigare tillvägagångssätt. Det här examensarbetet handlar om brottsannolikhetsberäkningar för skyddsvallar i syfte att kartlägga översvämningsrisker. Arbetet fokuserar på fenomenet med inre erosion i skyddsvallars grundläggning. Det praktiska exemplet i examensarbetet studerar nybyggda skyddsvallar utmed den italienska floden Paglia längs en flodsträcka om 4,5 km mellan städerna Ciconia och Orvieto Scalo i regionen Umbria i centrala Italien. Ur ett hydrogeologiskt perspektiv karaktäriseras regionen av fint jordmaterial, med inslag av slutna akviferer. Sannolikhetsberäkningar med hjälp av ramverket för Monte Carlo-analys genomfördes för tre olika modeller för att beskriva inre erosion i skyddsvallarna till följd av ett 200-årsflöde. De tre olika numeriska modellerna kännetecknades av olika grad av komplexitet. Den enklaste modellen baserades på en metod av Mazzoleni et al. (2015) och tog endast hänsyn till skyddsvallens porositet. Den mellankomplexa modellen var baserad på metoden ifrån Khilar et al. (1985). Den mest komplexa modellen var tidsberoende och baserades på metoderna från Sellmeijer et al. (2011) och Scheuermann (2005), för att ta hänsyn till de två ömsesidigt beroende fenomenen bakåterosion, så kallad ”piping” och läckage, så kallat ”seepage”, vilka tillsammans ger upphov till inre erosion. Resultaten visar att graden av komplexitet i den numeriska modellen spelar en viktig roll när det gäller brottsannolikheten för skyddsvallars grundläggning. Den enklaste modellen beräknade en lägre brottsannolikhet än de andra två modellerna, och den mest komplexa modellen beräknade högst brottsannolikhet av de tre modellerna. Vidare visar resultaten på att några parametrar har en stor inverkan på brottsannolikheten. Dessa är bland annat partikeldiametern som påverkar skjuvhållfastheten i materialet, permeabiliteten, jordlagrets tjocklek under skyddsvallen samt strömningsvaraktigheten. Parametern strömningsvaraktighet kan endast beaktas i tidsberoende modeller, vilket är en av fördelarna med den mest komplexa modellen i denna studie. Förutom de numeriska brottsannolikhetsmodellerna byggdes en tvådimensionell hydraulisk modell upp för att kartlägga de resulterande översvämningsriskerna. Tre olika haveriscenarier studerades för att representera de tre brottsannolikhetsmodellerna. Dock visade det sig att den enklaste av de tre modellerna beräknade så låg brottsannolikhet att det inte var meningsfullt att studera de resulterande översvämningsriskerna enligt den enklaste brottsannolikhetsmodellen i den hydrauliska modellen. Av de två mer komplexa brottsannolikhetsmodellerna visade det sig att den mest komplexa av de två gav mer omfattande haverier i skyddsvallarna och dessutom haverier i flera av skyddsvallarna. Vidare gav den mest komplexa modellen upphov till högst vattennivåer bakom de havererade skyddsvallarna. Slutligen kan det nämnas att staden Scalo Orvieto är utsatt för en högre översvämningsrisk än staden Ciconia enligt resultaten i denna studie.

Organic π-conjugated solids are promising candidates for new optoelectronic materials. The large body of evidence points at their advantageous properties such as high charge-carrier mobility, large nonlinear polarizability, mechanical flexibility, simple and low cost fabrication and superior luminescence. They can be used as nonlinear optical (NLO) materials with large two-photon absorption (2PA) and as electronic components capable of generating nonlinear neutral (excitonic) and charged (polaronic) excitations. In this work, we investigate the appropriate theoretical methods used for the (a) prediction of 2PA properties for rational design of organic materials with improved NLO properties, and (b) understanding of the essential electronic excitations controlling the energy-transfer and charge-transport properties in organic optoelectronics. Accurate prediction of these electro-optical properties is helpful for structureactivity relationships useful for technological innovations. In Chapter 1 we emphasize on the potential use of the organic materials for these two applications. The 2PA process is advantageous over one-photon absorption for deep-tissue fluorescence microscopy, photodynamic therapy, microfabrication and optical data storage owing to the three-dimensional spatial selectivity and improved penetration depth in the absorbing or scattering media. The design of the NLO materials with large 2PA cross-sections may reduce the optical damage due to the use of the high intensity laser beams for excitation. The organic molecules also possess self-localized excited states which can decay radiatively or nonradiatively to form excitonic states. This suggests the use of these materials in the electroluminescent devices such as light-emitting diodes and photovoltaic cells through the processes of exciton formation or dissociation, respectively. It is therefore necessary to understand ultrafast relaxation processes required in understanding the interplay between the iv efficient radiative transfer between the excited states and exciton dissociation into polarons for improving the efficiency of these devices. In Chapter 2, we provide the detailed description of the various theoretical methods applied for the prediction as well as the interpretation of the optical properties of a special class of substituted PPV [poly (p-phenylene vinylene)] oligomers. In Chapter 3, we report the accuracy of different second and third order time dependent density functional theory (TD-DFT) formalisms in prediction of the 2PA spectra compared to the experimental measurements for donor-acceptor PPV derivatives. We recommend a posteriori Tamm-Dancoff approximation method for both qualitative and quantitative analysis of 2PA properties. Whereas, Agren's quadratic response methods lack the double excitations and are not suitable for the qualitative analysis of the state-specific contributions distorting the overall quality of the 2PA predictions. We trace the reasons to the artifactual excited states above the ionization threshold. We also study the effect of the basis set, geometrical constraints and the orbital exchange fraction on the 2PA excitation energies and cross-sections. Higher exchange (BMK and M05-2X) and range-separated (CAM-B3LYP) hybrid functionals are found to yield inaccurate predictions both quantitatively and qualitatively. The failure of the exchangecorrelation (XC) functionals with correct asymptotic is traced to the inaccurate transition dipoles between the valence states, where functionals with low HF exchange succeed. In Chapter 4, we test the performance of different semiempirical wavefunction theory methods for the prediction of 2PA properties compared to the DFT results for the same set of molecules. The spectroscopic parameterized (ZINDO/S) method is relatively better than the general purpose parameterized (PM6) method but the accuracy is trailing behind the DFT methods. The poor performances of PM6 and ZINDO/S methods are attributed to the incorrect description of excited-to-excited state transition and 2PA energies, respectively. The different v semiempirical parameterizations can at best be used for quantitative analysis of the 2PA properties. The ZINDO/S method combined with different orders of multi-reference configuration interactions provide an improved description of 2PA properties. However, the results are observed to be highly dependent on the specific choice for the active space, order of excitation and reference configurations. In Chapter 5, we present a linear response TD-DFT study to benchmark the ability of existing functional models to describe the extent of self-trapped neutral and charged excitations in PPV and its derivative MEH-PPV considered in their trans-isomeric forms. The electronic excitations in question include the lowest singlet (S1) and triplet (T1 † ) excitons, positive (P+ ) and negative (P- ) polarons and the lowest triplet (T1) states. Use of the long-range-corrected DFT functional, such as LC-wPBE, is found to be crucial in order to predict the physically correct spatial localization of all the electronic excitations in agreement with experiment. The inclusion of polarizable dielectric environment play an important role for the charged states. The particlehole symmetry is preserved for both the polymers in trans geometries. These studies indicate two distinct origins leading to self-localization of electronic excitations. Firstly, distortion of molecular geometry may create a spatially localized potential energy well where the state wavefunction self-traps. Secondly, even in the absence of geometric and vibrational dynamics, the excitation may become spatially confined due to energy stabilization caused by polarization effects from surrounding dielectric medium. In Chapter 6, we aim to separate these two fundamental sources of spatial localization. We observe the electronic localization of P + and Pis determined by the polarization effects of the surrounding media and the character of the DFT functional. In contrast, the self-trapping of the electronic wavefunctions of S1 and T1(T1 † ) mostly follows their lattice distortions. Geometry vi relaxation plays an important role in the localization of the S1 and T1 † excitons owing to the nonvariational construction of the excited state wavefunction. While, mean-field calculated P + , Pand T1 states are always spatially localized even in ground state S0 geometry. Polaron P+ and Pformation is signified by the presence of the localized states for the hole or the electron deep inside the HOMO-LUMO gap of the oligomer as a result of the orbital stabilization at the LCwPBE level. The broadening of the HOMO-LUMO band gap for the T1 exciton compared to the charged states is associated with the inverted bond length alternation observed at this level. The molecular orbital energetics are investigated to identify the relationships between state localization and the corresponding orbital structure. In Chapter 7, we investigate the effect of various conformational defects of trans and cis nature on the energetics and localization of the charged P + and Pexcitations in PPV and MEHPPV. We observe that the extent of self-trapping for P+ and Ppolarons is highly sensitive on molecular and structural conformations, and distribution of atomic charges within the polymers. The particle-hole symmetry is broken with the introduction of trans defects and inclusion of the polarizable environment in consistent with experiment. The differences in the behavior of PPV and MEH-PPV is rationalized based on their orbital energetics and atomic charge distributions. We show these isomeric defects influence the behavior and drift mobilities of the charge carriers in substituted PPVs.

Time Dependent Density Functional Theory offers a good accuracy/computational cost ratio among different methods used to predict the electronic structure for molecules of practical interest. The Coupled Electronic Oscillator (CEO) formalism was recently shown to accurately predict Nonlinear Optical (NLO) properties of organic chromophores when combined with Time Dependent Density Functional Theory. Unfortunately, CEO does not lend itself easily to interpretation of the structure activity relationships of chromophores. On the other hand, the Sum Over States formalism in combination with semiempirical wavefunction methods has been used in the past for the design of simplified essential states models. These models can be applied to optimization of NLO properties of interest for applications. Unfortunately, TD-DFT can not be combined directly with SOS because state-to-state transition dipoles are not defined in the linear response TD approach. In this work, a second order CEO approach to TD-DFT is simplified so that properties of double excited states and state-to-state transition dipoles may be expressed through the combination of linear response properties. This approach is termed the a posteriori Tamm-Dancoff approximation (ATDA), and validated against high-level wavefunction theory methods. Sum over States (SOS) and related Two-Photon Transition Matrix formalism are then used to predict Two-Photon Absorption (2PA) profiles and anisotropy, as well as Second Harmonic Generation (SHG) properties. Numerical results for several conjugated molecules are in excellent agreement with CEO and finite field calculations, and reproduce experimental measurements well.

A prescription is given to obtain some exact results for certain external potentials �� (r) of the time-independent Gross-Pitaevskii and Schrodinger equations. The study motivation is the ability to program �� (r) experimentally in cold atom Bose-Einstein condensates. Rather than derive wavefunctions that are solutions for a given �� (r), we ask which �� (r) will have a given pdf (probability density function) �� (r). Several examples in 1 dimension (1D), 2 dimensions (2D), and 3 dimensions (3D) are presented for well-known pdfs in the position space. Exact potentials with zero, one and two walls are obtained and explained in detail. Apart from position space, the method is also applicable to obtain exact solutions for the Time-independent Schr¨odinger equation (TISE) and Gross-Pitaevskii equation (GPeq) for pdfs in momentum space. For this, we derived the potentials which are generated from the pdfs of the hydrogen atom in the real space as well as in the momentum space. However, the method was also extended for the time-dependent case. The prescription is also applicable to solve time-dependent pdfs. The aim is to find the ��(r, ��) which generates the pdf ��(r, ��). As a special case, we tested our method by studying the well known case for the Gaussian wave packet in 1D with zero potential ��(��, ��) = 0.