<p> A number of questions are examined concerning many body correlations in connection with electron gas at metallic densities (2 < = rs <= 5.7) and the annihilation of a positron in simple metals, by means of a technique involving the two particle correlation Green's function. Estimates are made of low temperature contributions to angular correlation data, which describe the momentum distribution of annihilating electron positron pairs, in the form of smearing at the sharp cutoff corresponding to the Fermi momentum from electron- and positron- photon interactions, and in the form of broad tails beyond the cutoff resulting from the high-momentum components introduced into the electron wave function by the presence of a periodic crystal lattice. </p> <p> Phonon effects are introduced into the perturbation expansion of the two particle Green's function describing an electron positron pair. A calculation of the lowest order phonon contribution seems to indicate that such effects do not explain the smearing at the Fermi momentum. </p> <p> A Green's function calculation of the first-order enhancement of the lattice tails, due to the positron-electron correlation, is made by introducing particle-lattice interactions explicitly in a model based on a simple metal such as sodium. It considers a weak potential and treats as zero the lattice components corresponding to other than nearest-neighbours points in reciprocal lattice space. The enhancement for rs =4, which is almost a constant, is very similar to that for the main part of angular correlation data. This indicates that, for simple metals at least, angular correlation data can be interpreted directly from a free-particle model. </p> <p> Short-range correlations among opposite-spin electrons are examined by field-theoretic techniques as a step to obtaining a fundamental understanding of the correlations among electrons at metallic densities. A calculation of the p.d.f. for opposite-spin electrons is positive over a wide range of metallic densities and seems to account for short-range correlations of the Coulomb hole through the multiple scattering of particle-particle ladders. </p> / Thesis / Doctor of Philosophy (PhD)

京都大学 / 新制・課程博士 / 博士(理学) / 甲第23675号 / 理博第4765号 / 新制||理||1683(附属図書館) / 京都大学大学院理学研究科数学・数理解析専攻 / (主査)教授 坂上 貴之, 教授 泉 正己, 教授 國府 寛司 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

To follow up on the unexpectedly-good performance of coupled-cluster models with approx- imate inclusion of 3-body clusters [J. Chem. Phys. 151, 064102 (2019)] we performed a more complete assessment of the 3CC method [J. Chem. Phys. 125, 204105 (2006)] for accurate computational thermochemistry in the standard HEAT framework. New spin- integrated implementation of the 3CC method applicable to closed- and open-shell systems utilizes a new automated toolchain for derivation, optimization, and evaluation of operator algebra in many-body electronic structure. We found that with a double-zeta basis set the 3CC correlation energies and their atomization energy contributions are almost always more accurate (with respect to the CCSDTQ reference) than the CCSDT model as well as the standard CCSD(T) model. The mean errors in { 3CC, CCSDT, and CCSD(T) } electronic (per valence electron) and atomization energies were {23, 69, 125} μEh/e and {0.39, 1.92, 2.57} kJ/mol, respectively. The significant and systematic reduction of the error by the 3CC method and its lower cost than CCSDT suggests it as a viable candidate for post-CCSD(T) thermochemistry application. / Doctor of Philosophy / Stepping into the information age, the computing power has rapidly grown over the last half century. Solving chemical problems on computers has improved lives by reducing the cost and time of researching critical technologies. Scientific research is evolving and experimental finding are now supported with a computational model. Doing chemistry on computers requires quantum simulations, which is essentially solving the Schr ̈odinger equation on a computer that simulates a wave function for all the electrons in a system. Different models are built based on how these inter electronic interactions are treated. To predict results with accuracy on par with the experimental findings requires using higher-order wave functions methods.These are computationally expensive and often not practical. The lower-order methods that are easy to implement can be found in all quantum chemistry software packages. On the other hand, the higher-order methods are laborious and error prone to implement manually due to the sheer complexity of theory. Debugging such implementations often requires a lot of effort with the uncertainty in returns. To solve this problem, we implemented a second-quantization toolkit (SeQuant version 2.0) that derives many-body methods, specifically the general-order coupled cluster (CC) model. The CC model is systematically improvable and accurate. One such CC model, the CCSD(T), has been called the gold standard in quantum chemistry. For compactness, these equations are usually derived in their spin-orbital form. The evaluation and storage cost of these methods is reduced up to four-fold by transforming the spin-orbital expressions to a spin-traced form. In this work, the spin-tracing algorithms are described in detail. The general-order coupled cluster approach is used to derive the internally corrected approximate coupled cluster methods. These methods improve the accuracy of a model at a reduced cost. For small molecules, it was observed that the spin-traced evaluation was over three times faster than spin-orbital coupled cluster. To further reduce the cost of calculations, we added explicit correlation to our CC models. These methods improved the quality of our results with a modest increase in the computational cost.

A simulation model which incorporates the statistical- and numerical-based Lattice Green Function Local Load Sharing Model and a Fracture Mechanics-based Residual Strength Model has been developed. The model simulates creep rupture by imposing a fixed load of constant stress on the composite over the simulation duration. Simulation of the fatigue of glass fiber-reinforced composites is achieved by replacing the constant stress parameter in the model with a sinusoidal wave function. Results from the creep rupture model using fused silica fiber parameters, compare well with S-2 glass/epoxy systems. Results using Mandell's postulate that fatigue failure in glass fiber-reinforced polymeric composites is a fiber-dominated mechanism, with a characteristic slope of 10 %UTS/decade are consistent with available experimental data. The slopes of fatigue curves for simulated composites for three frequencies namely: 2, 5 and 10 Hz are within 12-14 %UTS/decade compared with that of 10.6-13.0%UTS/decade for unidirectionl glass reinforced composites (epoxy and vinyl ester) obtained from Demers' [40] data. / Master of Science

Thesis (PhD) -- Stellenbosch University, 2014. / ENGLISH ABSTRACT: This work considers the efficient numerical analysis of large, aperiodic finite antenna arrays. A Method of Moments (MoM) based domain decomposition technique called the Domain Green's Function Method (DGFM) is formulated to address a wide range of array problems in a memory and runtime efficient manner. The DGFM is a perturbation approach that builds on work initially conducted by Skrivervik and Mosig for disjoint arrays on multi-layered substrates, a detailed review of which will be provided in this thesis. Novel extensions considered for the DGFM are as follows: a formulation on a higher block matrix factorisation level that allows for the treatment of a wider range of applications, and is essentially independent of the elemental basis functions used for the MoM matrix formulation of the problem. As an example of this, both conventional Rao-Wilton-Glisson elements and also hierarchical higher order basis functions were used to model large array structures. Acceleration techniques have been developed for calculating the impedance matrix for large arrays including one based on using the Adaptive Cross Approximation (ACA) algorithm. Accuracy improvements that extend the initial perturbation assumption on which the method is based have also been formulated. Finally, the DGFM is applied to array geometries in complex environments, such as that in the presence of finite ground planes, by using the Numerical Green's Function (NGF) method in the hybrid NGF-DGFM formulation. In addition to the above, the DGFM is combined with the existing domain decomposition method, viz., the Characteristic Basis Function Method (CBFM), to be used for the analysis of very large arrays consisting of sub-array tiles, such as the Low-Frequency Array (LOFAR) for radio astronomy. Finally, interesting numerical applications for the DGFM are presented, in particular their usefulness for the electromagnetic analysis of large, aperiodic sparse arrays. For this part, the accuracy improvements of the DGFM are used to calculate quantities such as embedded element patterns, which is a major extension from its original formulation. The DGFM has been integrated as part of an efficient array analysis tool in the commercial computational electromagnetics software package, FEKO. / AFRIKAANSE OPSOMMING: In hierdie werkstuk word die doeltre ende analise van eindige, aperiodiese antenna samestellings behandel. Eindige gebied benaderings wat op die Moment Metode (MoM) berus, word as vetrekpunt gebruik. `n Tegniek genaamd die Gebied Green's Funksie Metode (GGFM) word voorgestel en is geskik vir die analise van `n verskeidenheid van ontkoppelde samestellings. Die e ektiewe gebruik van rekenaargeheue en looptyd is onderliggend in die implementasie daarvan. Die GGFM is 'n perturbasie metode wat op die oorspronklike werk van Skrivervik en Mosig berus. Laasgenoemde is hoofsaaklik ontwikkel vir die analise van ontkoppelde antenna samestellings op multilaag di elektrikums. `n Deeglike oorsig van voorafgaande word in die tesis verskaf. In hierdie tesis is die bogenoemde werk op `n unieke wyse uitgebrei: `n ho er blok matriks vlak formulering is ontwikkel wat dit moontlik maak vir die analise van `n verskeidenheid strukture en wat onafhanklik is van die onderliggende basis funksies. Beide lae-vlak Rao-Wilton-Glisson (RWG) basis funksies, asook ho er orde hierargiese basis funksies word gebruik vir die modellering van groot antenna samestellings. Die oorspronklike perturbasie aanname is uitgebrei deur akkuraatheidsverbeteringe vir die tegniek voor te stel. Die Aanpasbare Kruis Benaderings (AKB) tegniek is onder andere gebruik om spoed verbeteringe vir die GGFM te bewerkstellig. Die GGFM is verder uitgebrei vir die analise van antenna samestellings in `n komplekse omgewing, bv. `n antenna samestelling bo `n eindige grondplaat. Die Numeriese Green's Funksie (NGF) metode is hiervoor ingespan en die hibriede NGF-GGFM is ontwikkel. Die GGFM is verder met die Karakteristieke Basis Funksie Metode (KBFM) gekombineer. Die analise van groot skikkings wat bestaan uit sub-skikkings, soos die wat tans by die \Low- Frequency Array (LOFAR) " vir radio astronomie in Nederland gebruik word, kan hiermee gedoen word. In die werkstuk word die GGFM ook toegepas op `n reeks interessante numeriese voorbeelde, veral die toepaslike EM analise van groot aperiodiese samestellings. Die akkuraatheidsverbeteringe vir die GGFM maak die berekening van elementpatrone vir skikkings moontlik. Die GGFM is by the sagteware pakket FEKO geintegreer.

Made available in DSpace on 2014-06-11T19:22:18Z (GMT). No. of bitstreams: 0 Previous issue date: 2007-02-18Bitstream added on 2014-06-13T18:07:52Z : No. of bitstreams: 1 verao_gb_me_sjrp.pdf: 363983 bytes, checksum: c59e477b48d1d71a3199f377018eead3 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / O objetivo deste trabalho é estudar problemas de valor de contorno do tipo {ÿ + f(t) =0 y(0)=0˙ y(1)= ky(η), (1) onde η ∈ (0, 1), k ∈ R e f ∈C([0, 1],R). Para antingirmos nosso objetivo usamosas funções de Green G(t,s)que nos permitem escrever a solução do problema(1)na seguinte forma: w(t)= ∫ 1 0 G(t,s)f(s)ds. Usando esta solução, investigamos através do ponto fixo de Schauder a solvabilidade do problema não linear { y + f(t,y)=0 y(0)=0˙ y(1)= ky(η). / The main goal of this work is study the following boundary value problems {ÿ + f(t) = 0 =0 y(0)=0˙ y(1)= ky(η), (1), where η ∈ (0, 1), k ∈ R e f ∈C([0, 1],R). To achieve our goal we use the Green's function G(t,s) which allow us to write the solution of the problem (2) in the form: w(t)= ∫ 1 0 G(t,s)f(s)ds. Using this solution and the Schauder point theory, also we study the solvability of a nonlinear problem { y + f(t,y)=0 y(0)=0˙ y(1)= ky(η).

With increasing complexity of microwave integrated circuits and tendency towards building integrated modules, real estate in printed circuit boards becomes more at premium. On the other hand, building MIC's on a single semiconductor substrate such as GaAs has other drawbacks as substrate requirements for different components are sometimes contradictory. This has motivated researchers to consider multi-layer and stacked designs. Multi-layer planar circuits offer advantages that cannot be equaled by traditional single layer designs. In this respect, a new class of planar structures, based upon a multi-layered stack of dual-mode stripline or microstrip patches is becoming increasingly popular. In the new stacked design coupling between planar circuits separated by a ground plane is accomplished through coupling apertures in the common ground plane. <br ><br /> This thesis is about developing a new approximate multiport network model for fast analysis of multi-layered planar structures with ground plane slots. To extend applicability of multiport network model (MNM) to the class of planar structures containing ground plane slots, a generalized network formulation for aperture problems is combined with traditional MNM to account for the presence of the slot. To this end, the slot is replaced by an unknown equivalent surface magnetic current. Slot ports are defined in terms of electric and magnetic fields over the slot in accordance with the generalized network formulation for aperture problems. While traditional MNM for planar circuits is based on generalized impedance matrices, we adopt a hybrid matrix approach for multi-layer structures. The hybrid matrix consists of four sub-matrices that relate terminal voltages and currents of edge and slot ports. The same generalized impedance matrix in the absence of the slot can be used to relate terminal voltages and currents of edge ports when the slot ports are short-circuited. Open circuit voltage at edge ports due to terminal voltages at slot ports and terminal currents at slot ports due to input currents at edge ports are represented by two transfer matrices. Both these transfer matrices can be calculated from 2D analysis which only considers <em>TM^z</em> modes. <br ><br /> Interaction among slot ports, represented by a generalized admittance matrix, however, requires considering both <em>TM^z</em> and <em>TE^z</em> modes. This generalized admittance matrix is obtained from tangential component of the magnetic field over the slot due to the equivalent surface magnetic current and relates terminal voltages and currents of slot ports. Full modal expansion consisting of both <em>TM^z</em> and <em>TE^z</em> modes is used to compute the generalized admittance matrix of a slot in a regularly shaped planar cavity. For irregularly shaped patches, modal expansion is not available. Instead, a new contour integral equation for magnetic field, derived for the first time in this thesis, is combined with complex images method for calculation of generalized admittance matrix of a slot radiating in a planar cavity of arbitrary shape. <br ><br /> Once the hybrid matrix representation of a planar circuit on a ground plane containing a slot is derived, it can be connected to the hybrid matrix of any other planar circuit on the other side of the ground plane. This can be done by enforcing network equivalent of continuity of tangential fields across the slot. This leads to a generalized impedance matrix for the multi-layer structure relating terminal voltages and currents of edge ports of both planar circuits. <br ><br /> To show the accuracy of the proposed method of analysis, several proof-of-concept structures have been analyzed by both this method and ANSOFT HFSS full-wave simulator as a reference. In most cases excellent agreement is achieved in predicting the return loss and radiation patterns of these multi-layer structures which proves the validity of the proposed approach for fast analysis and design of multi-layer planar structures.

With increasing complexity of microwave integrated circuits and tendency towards building integrated modules, real estate in printed circuit boards becomes more at premium. On the other hand, building MIC's on a single semiconductor substrate such as GaAs has other drawbacks as substrate requirements for different components are sometimes contradictory. This has motivated researchers to consider multi-layer and stacked designs. Multi-layer planar circuits offer advantages that cannot be equaled by traditional single layer designs. In this respect, a new class of planar structures, based upon a multi-layered stack of dual-mode stripline or microstrip patches is becoming increasingly popular. In the new stacked design coupling between planar circuits separated by a ground plane is accomplished through coupling apertures in the common ground plane. <br ><br /> This thesis is about developing a new approximate multiport network model for fast analysis of multi-layered planar structures with ground plane slots. To extend applicability of multiport network model (MNM) to the class of planar structures containing ground plane slots, a generalized network formulation for aperture problems is combined with traditional MNM to account for the presence of the slot. To this end, the slot is replaced by an unknown equivalent surface magnetic current. Slot ports are defined in terms of electric and magnetic fields over the slot in accordance with the generalized network formulation for aperture problems. While traditional MNM for planar circuits is based on generalized impedance matrices, we adopt a hybrid matrix approach for multi-layer structures. The hybrid matrix consists of four sub-matrices that relate terminal voltages and currents of edge and slot ports. The same generalized impedance matrix in the absence of the slot can be used to relate terminal voltages and currents of edge ports when the slot ports are short-circuited. Open circuit voltage at edge ports due to terminal voltages at slot ports and terminal currents at slot ports due to input currents at edge ports are represented by two transfer matrices. Both these transfer matrices can be calculated from 2D analysis which only considers <em>TM^z</em> modes. <br ><br /> Interaction among slot ports, represented by a generalized admittance matrix, however, requires considering both <em>TM^z</em> and <em>TE^z</em> modes. This generalized admittance matrix is obtained from tangential component of the magnetic field over the slot due to the equivalent surface magnetic current and relates terminal voltages and currents of slot ports. Full modal expansion consisting of both <em>TM^z</em> and <em>TE^z</em> modes is used to compute the generalized admittance matrix of a slot in a regularly shaped planar cavity. For irregularly shaped patches, modal expansion is not available. Instead, a new contour integral equation for magnetic field, derived for the first time in this thesis, is combined with complex images method for calculation of generalized admittance matrix of a slot radiating in a planar cavity of arbitrary shape. <br ><br /> Once the hybrid matrix representation of a planar circuit on a ground plane containing a slot is derived, it can be connected to the hybrid matrix of any other planar circuit on the other side of the ground plane. This can be done by enforcing network equivalent of continuity of tangential fields across the slot. This leads to a generalized impedance matrix for the multi-layer structure relating terminal voltages and currents of edge ports of both planar circuits. <br ><br /> To show the accuracy of the proposed method of analysis, several proof-of-concept structures have been analyzed by both this method and ANSOFT HFSS full-wave simulator as a reference. In most cases excellent agreement is achieved in predicting the return loss and radiation patterns of these multi-layer structures which proves the validity of the proposed approach for fast analysis and design of multi-layer planar structures.

Recent theoretical and experimental studies in a wide range of applications (ultrasonics, underwater acoustics, seismicoe) have demonstrated that Green's functions (impulse responses) can be extracted from cross-correlation of diffuse fields using only passive sensors. The technique, whose validity is supported by a physical argument based on time-reversal invariance, effectively uses a correlation process between the point source and points located in the focal zone. Indeed, the coherent noise source distributions can be considered as a timereversal mirror and the cross-correlation operations gives the field measured at one receiver after refocusing on the other receiver. Passive-only reconstruction of coherent Lamb waves (80-200 kHz) in an aluminum plate and thickness comparable to aircraft fuselage and wing panels will be presented. In particular, the influence of the noise source characteristics (location, frequency spectrum) on the signal-to-noise ratio the emerging coherent waveform will be investigated using a scanning laser Doppler velocimeter. This study suggests the potential for a structural health monitoring method for aircraft panels based on passive ultrasound imaging reconstructed from diffuse fields.

Magistro baigiamajame darbe nagrinėjama antrosios eilės tiesinė nehomogeninė diferencialinė lygtis intervale, kurio kairysis kraštas yra nagrinėjamosios lygties koeficientų ireguliarusis ypatingasis taškas. Ištirta sprendinių asimptotika ypatingojo taško aplinkoje ir išnagrinėti trys šios lygties kraštiniai uždaviniai, kurių formulavimas iš esmės priklauso nuo lygties parametro ženklo. / The present Master thesis analyses the second order linear differential equation in interval which left side coincides with irregular singular point of this equation. The asymptotics of the solutions in the neighbourhood of singular point is investigated and three boundary value problems, statement of which principally depends on equation parameter sign, have been analyzed.