In the search for molecular species in the interstellar medium and extraterrestrial planetary atmospheres, theoretical methods continue to be an invaluable tool to astronomically minded chemists. Using state-of-the art methods, this doctoral work characterizes the electronically excited states of interstellar radicals, cations, and even rare anions and also predicts the gas phase fundamental vibrational frequencies of the cis and trans-HOCO radicals, as well as the cis-HOCO anion. First, open-shell coupled cluster methods of singles and doubles (CCSD) and singles and doubles with triples-inclusion (CC3) are tested on the C₂H and C₄H radicals. The significant double-excitation character, as well as the quartet multiplicity of some states yields inaccurate excitation energies and large spin contamination with CCSD. CC3 somewhat improves this for select states, but discrepancies between CC and multireference results for certain states exist and likely arise from the lack of spin adaptation in conventional spin-orbital CC. Next, coupled-cluster methods predict the presence of an excited state of the closed-shell allyl cation and its related H₂CCCHCH₂⁺ cousin at 443 nm near an unidentified laboratory peak at 442.9 nm which is also close to one of the largest unattributed interstellar absorption features. Additionally, the dipole moments, electron binding energies, and excited states of neutral radicals and corresponding closed-shell anions of interstellar interest are also computed. These are calibrated against experimental data for CH₂CN⁻ and CH₂CHO⁻. Since coupled cluster theory closely reproduces the known experimental data, dipole-bound excited states for eight previously unknown anions are predicted: CH2SiN⁻ , SiH₂CN⁻, CH₂SiHO⁻, SiN⁻, CCOH⁻, HCCO⁻, SiCCN⁻, and SiNC⁻. In addition, we predict the existence of one rare valence-bound excited state of CH₂SiN⁻ and also SiCCN⁻ as well as even rarer two valence-bound states of CCSiN⁻. Lastly, the reaction of CO + OH and its transient potential intermediate, the HOCO radical, may be responsible for the regeneration of CO₂ in the Martian atmosphere, but past spectroscopic observations have not produced a full gas-phase set of the fundamental vibrational frequencies of the HOCO radical. Using established, highly-accurate quantum chemical coupled cluster tech- niques and quartic force fields, all six fundamental vibrational frequencies for 1 ²A′ cis and trans-HOCO and 1 ¹A′ cis-HOCO⁻ are computed in the gas phase. / Ph. D.

The subject of the present thesis are some aspects of impurities affecting mesoscopic systems with regard to their topological properties and related effects like Majorana fermions and quantized conductance. A focus is on two-dimensional systems including both topological insulators and superconductors. First, the question of whether individual nonmagnetic impurities can induce zero-energy states in time-reversal invariant superconductors from Altland-Zirnbauer (AZ) symmetry class DIII is addressed, and a class of symmetries which guarantee the existence of such states for a specific value of the impurity strength is defined. These general results are applied to the time-reversal invariant p-wave phase of the doped Kitaev-Heisenberg model, where it is also demonstrated how a lattice of impurities can drive a topologically trivial system into the nontrivial phase. Second, the result about the existence of zero-energy impurity states is generalized to all AZ symmetry classes. This is achieved by considering, for general Hamiltonians H from the respective symmetry classes, the “generalized roots of det H”, which subsequently are used to further explore the opportunities that lattices of nonmagnetic impurities provide for the realization of topologically nontrivial phases. The 1d Kitaev chain model, the 2d px + ipy superconductor, and the 2d Chern insulator are considered to show that impurity lattices generically enable topological phase transitions and, in the case of the 2d models, even provide access to a number of phases with large Chern numbers. Third, elastic backscattering in helical edge modes caused by a magnetic impurity with spin S and random Rashba spin-orbit coupling is investigated. In a finite bias steady state, the impurity induced resistance is found to slightly increase with decreasing temperature for S > 1/2. Since the underlying backscattering mechanism is elastic, interference between different scatterers can explain reproducible conductance fluctuations. Thus, the model is in agreement with central experimental results on edge transport in 2d topological insulators.

Consideramos aqui a obtenção da parte inferior do espectro de energia-momento para modelos de Cromodinâmica Quântica (QCD) na rede, na formulação usando integral funcional com tempo imaginário e no regime de acoplamento forte, isto é, com o parâmetro de \"hopping\'\' κ > 0 satisfazendo 1 >> κ >> β > 0, onde β ≡ g-20 é o parâmetro de acoplamento da interação dos campos de calibre entre si, aqui definidos na álgebra de Lie $SU(3)$. Consideramos modelos de QCD com campos fermiônicos de quarks com um ou dois sabores (isospin) e em $2+1$ e $3+1$ dimensões, com diferentes dimensionalidades para matrizes de spin. Analisamos o setor mesônico: o espectro de uma e duas partículas. Detectamos estados de um méson e obtivemos suas aberturas de massa. Detectamos também, dependendo do modelo tratado, estados ligados de dois mésons. A existência de estados ligados de um méson e um bárion foi também analisada / We consider the energy-momentum spectrum of lattice quantum chromodynamics (QCD) models, using the functional integral formulation, with imaginary time and in the strong coupling regime. This regime corresponds to taking the hopping parameter $\\kappa>0$ satisfying $1>>\\kappa>>\\beta>0$, where $\\beta\\equiv g_0^$ is the coupling parameter among the gauge fields, here defined in the $SU(3)$ Lie algebra. We consider QCD models with fermionic quark fields with one and two flavors (isospin) and in $2+1$ and $3+1$ dimensions, and different types of spin matrices. We analyzed the mesonic sector: one and two-particle spectra. We detected one-meson states and obtained their mass splittings. Depending on the model, two-meson states were also obtained. The existence of bound states of one baryon and one meson was also analyzed

In this thesis we study radiative decays of the exotic meson X(3872) into $J/ \\psi \\gamma$ and $\\psi(2S) \\gamma$ using an effective field theory framework. Assuming the exotic meson to be primarily a molecular state of the mesons $D$ and $ \\bar{D}^{*}$, we perform a renormalization analysis to estimate the contribution of the short-distance physics. This is done using two different prescriptions, the popular $\\overline{MS}$ scheme, valid only for perturbative calculations, and the PDS scheme, used in EFTs for loosely-bound systems and intrinsically non-perturbative. We show that, without a short-distance contact interaction, the observables become very dependent on the regularization scale, therefore demanding proper renormalization. We include two short-distance contact terms, one for each decay channel, and impose the renormalization condition within both $\\overline{MS}$ and PDS schemes. We obtain the behavior of the contact term with the renormalization scale $\\mu$, which can be useful in guiding models for the short-distance part. We note, however, distinct behaviors between $\\overline{MS}$ and PDS. Both also lead to lower limits in the decay widths that could, in principle, be tested experimentally. / In this thesis we study radiative decays of the exotic meson X(3872) into $J/ \\psi \\gamma$ and $\\psi(2S) \\gamma$ using an effective field theory framework. Assuming the exotic meson to be primarily a molecular state of the mesons $D$ and $ \\bar{D}^{*}$, we perform a renormalization analysis to estimate the contribution of the short-distance physics. This is done using two different prescriptions, the popular $\\overline{MS}$ scheme, valid only for perturbative calculations, and the PDS scheme, used in EFTs for loosely-bound systems and intrinsically non-perturbative. We show that, without a short-distance contact interaction, the observables become very dependent on the regularization scale, therefore demanding proper renormalization. We include two short-distance contact terms, one for each decay channel, and impose the renormalization condition within both $\\overline{MS}$ and PDS schemes. We obtain the behavior of the contact term with the renormalization scale $\\mu$, which can be useful in guiding models for the short-distance part. We note, however, distinct behaviors between $\\overline{MS}$ and PDS. Both also lead to lower limits in the decay widths that could, in principle, be tested experimentally.

Consideramos aqui a obtenção da parte inferior do espectro de energia-momento para modelos de Cromodinâmica Quântica (QCD) na rede, na formulação usando integral funcional com tempo imaginário e no regime de acoplamento forte, isto é, com o parâmetro de \"hopping\'\' κ > 0 satisfazendo 1 >> κ >> β > 0, onde β ≡ g-20 é o parâmetro de acoplamento da interação dos campos de calibre entre si, aqui definidos na álgebra de Lie $SU(3)$. Consideramos modelos de QCD com campos fermiônicos de quarks com um ou dois sabores (isospin) e em $2+1$ e $3+1$ dimensões, com diferentes dimensionalidades para matrizes de spin. Analisamos o setor mesônico: o espectro de uma e duas partículas. Detectamos estados de um méson e obtivemos suas aberturas de massa. Detectamos também, dependendo do modelo tratado, estados ligados de dois mésons. A existência de estados ligados de um méson e um bárion foi também analisada / We consider the energy-momentum spectrum of lattice quantum chromodynamics (QCD) models, using the functional integral formulation, with imaginary time and in the strong coupling regime. This regime corresponds to taking the hopping parameter $\\kappa>0$ satisfying $1>>\\kappa>>\\beta>0$, where $\\beta\\equiv g_0^$ is the coupling parameter among the gauge fields, here defined in the $SU(3)$ Lie algebra. We consider QCD models with fermionic quark fields with one and two flavors (isospin) and in $2+1$ and $3+1$ dimensions, and different types of spin matrices. We analyzed the mesonic sector: one and two-particle spectra. We detected one-meson states and obtained their mass splittings. Depending on the model, two-meson states were also obtained. The existence of bound states of one baryon and one meson was also analyzed

Dans ce manuscrit de thèse, nous revisitons d'abord la physique des états de Yu-Shiba-Rusinov, en nous concentrant sur leur polarisation en spin. Nous commençons par montrer théoriquement que nous pouvons extraire beaucoup d'informations sur le supraconducteur hôte, en analysant la densité locale d'états électroniques liée à la présence d'impuretés magnétiques. Tout d'abord, nous démontrons que le couplage spin-orbite peut être lu directement et sans ambiguïté par la spectroscopie par effet tunnel résolu en spin dans les systèmes bidimensionnels et unidimensionnels, qu’ils soient supraconducteurs ou métalliques. Nous analysons les oscillations induites par les impuretés dans la densité d'états électroniques. En particulier, nous nous concentrons sur la transformation de Fourier (TF) des oscillations de Friedel et nous notons que les caractéristiques à haute intensité apparaissent pour un vecteur d'onde donné par deux fois la longueur inverse du spin-orbite. Ensuite, nous montrons qu'il est possible de déterminer le mécanisme d’appariement dominant, qu’il soit en ondes s ou en ondes p, dans les supraconducteurs non conventionnels en analysant la structure spectrale résolue en spin des états liés de Yu-Shiba-Rusinov. De manière frappante, nous démontrons qu'une analyse minutieuse de la densité d'états électroniques polarisée en spin ne permet pas seulement de caractériser sans équivoque le degré d’appariement de type triplet, mais également son orientation, a.k.a. le vecteur d. Enfin, nous proposons et discutons deux approches différentes d'ingénierie et de contrôle des phases topologiques à l’aide d’impuretés scalaires et magnétiques. Nous commençons par fournir une théorie microscopique des réseaux d'impuretés scalaires sur les supraconducteurs chiraux. Nous montrons que pour un supraconducteur topologique de type chiral, les impuretés scalaires donnent lieu à une hiérarchie complexe de phases non triviales distinctes avec des nombres de Chern élevés. Deuxièmement, nous proposons et étudions théoriquement une nouvelle plate-forme prometteuse que nous appelons «la chaîne dynamique de Shiba», c'est-à-dire une chaîne d'impuretés magnétiques classiques dans un supraconducteur en ondes s avec des spins qui précessent. Nous montrons que cette approche peut être utilisée non seulement pour créer une phase supraconductrice topologique, mais surtout pour contrôler les transitions de phase topologiques au moyen de la dynamique de la texture de la magnétisation. Ce manuscrit est organisé comme suit. Dans la première partie, les informations d'introduction essentielles sur la supraconductivité, les oscillations de Friedel et les états de Yu-Shiba-Rusinov sont fournies. La deuxième partie est consacrée à la polarisation en spin des états Yu-Shiba-Rusinov et aux propriétés qui pourraient être extraites au moyen de la microscopie par effet tunnel résolu en spin. Dans la dernière partie, deux configurations proposées pour l'ingénierie de phases topologiques, basées sur les états induits par les impuretés, sont présentées, suivies de conclusions, d’un bref résumé des réalisations de cette thèse et enfin d’une discussion de possibles directions futures. / In this manuscript we first revisit the physics of Yu-Shiba-Rusinov subgap states, focusing on their spin polarisation. We start by showing theoretically that we can extract a considerable amount of information about the host superconductor, by analysing spin-polarised local density of states related to the presence of magnetic impurities. First, we demonstrate that the spin-orbit coupling in two-dimensional and one-dimensional systems, both superconducting and metallic, can be read-off directly and unambiguously via spin-resolved STM. We analyse the impurity-induced oscillations in the local density of states. In particular, we focus on the Fourier transform (FT) of the Friedel oscillations and we note that high-intensity FT features appear at a wave vector given by twice the inverse spin-orbit length. Second, in unconventional superconductors with both s-wave and p-wave pairing, by analysing the spin-resolved spectral structure of the Yu-Shiba-Rusinov states it is possible to determine the dominating pairing mechanism. Most strikingly, we demonstrate that a careful analysis of spin-polarised density of states allows not only to unambiguously characterise the degree of triplet pairing, but also to define the orientation of the triplet pairing vector, also known as the d-vector.Finally, we discuss two different ways of engineering and controlling topological phases with both scalar and magnetic impurities. We start with providing a microscopic theory of scalar impurity structures on chiral superconductors. We show that given a non-trivial chiral superconductor, the scalar impurities give rise to a complex hierarchy of distinct non-trivial phases with high Chern numbers. Second, we propose and study theoretically a new promising platform that we call 'dynamical Shiba chain', i.e. a chain of classical magnetic impurities in an s-wave superconductor with precessing spins. We have shown that it can be employed not only for engineering a topological superconducting phase, but most remarkably for controlling topological phase transitions by means of magnetisation texture dynamics.This manuscript is organised as follows. In the first part, the essential introductory information on superconductivity, Friedel oscillations and Yu-Shiba-Rusinov states is provided. The second part is dedicated to spin polarisation of Yu-Shiba-Rusinov states and the properties that could be extracted by means of spin-resolved STM measurements. In the last part, two setups proposed for topological phase engineering based on impurity-induced states are presented, followed by conclusions with a brief summary of the thesis achievements and further directions to pursue.

Σε αυτή την διδακτορική διατριβή μελετήσαμε την ευστάθεια δέσμιων καταστάσεων κουάρκ και δυονίων εντός της αντιστοιχίας AdS/CFT. Το κίνητρο για την μελέτη μας ήταν το ότι τα δυναμικά των δέσμιων αυτών καταστάσεων όπως αυτά υπολογίζονται εντός της αντιστοιχίας έχουν μερικές φορές συμπεριφορές οι οποίες είναι σε αντίθεση με τα προσδοκώμενα αποτελέσματα από την θεωρία πεδίου. Συγκεκριμένα συναντούμε: Πλειότιμα δυναμικά, Δυναμικά του οποίου το μήκος θωράκισης εξαρτάται ισχυρώς από τον προσανατολισμό της χορδής σε σχέση με τον άξονα του ζεύγους και Συμπεριφορές εγκλωβισμού κουάρκ στην N=4 SYM και διάφορες άλλες περιπτώσεις. Η ανάλυση της ευστάθειας των κλασσικών λύσεων επιλύει αυτές τις αντιφάσεις, αποδεικνύοντας ότι οι αυτές οι διατάξεις είναι ασταθείς και κατά συνέπεια είναι φυσικώς απαράδεκτες. / In this PhD thesis we studied the stabilty of quarks and dyons bound states within the AdS/CFT Correspondence. The motivation for our study was the fact that bound states potentials as these are calculated within AdS/CFT have in various cases behaviors which contradict the field theory expectations. In particular we find: Multivalued potentials, Potentials whose scrrening length heavily depends on the orientation of the string and quark confinment in N=4 SYM. Stability analysis of the classical solutions resolves these ambiguities between field theory expectations and their dual gravity description, proving that these configurations are unstable and thus they should be disgarded as unphysical.

Orientador: Antonio Soares de Castro / Banca: Marcelo Batista Hott / Banca: Alvaro de Souza Dutra / Banca: Bruto Max Pimentel Escobar / Banca: Esdras Santana dos Santos / Resumo: Fazemos uma revisão detalhada de alguns fundamentos básicos do formalismo de Du n- Kemmer-Petiau (DKP). Analisamos as consequências sobre o potencial matricial V para fornecer uma quadricorrente conservada. Também analisamos o comportamento das intera ções vetoriais mínimas e não mínimas sob as transformações de paridade, conjugação de carga e reversão temporal. A ambiguidade do acoplamento eletromagnético (interação vetorial mínima) também é revisada em detalhe. Algums conceitos errados sobre hermiticidade e valores esperados na teoria de DKP difundidos na literatura são discutidos. Além disso, neste trabalho desenvolvemos uma forma alternativa de procurar soluções analíticas da equação de DKP tridimensional (setor spin-0) para o caso de acoplamentos vetoriais (mínimo e não-mínimo). Considerando potenciais com simetria esférica, o problema pode ser mapeado num problema de Sturm-Liouville (da mecânica quântica não relativística) para um dos componentes do espinor de DKP. Neste processo a quadricorrente, a condição de normalização e valores esperados também podem ser expressos em termos desse componente do espinor de DKP de uma forma simples. Como uma aplicação do método desenvolvido, consideramos uma forma linear para os acoplamentos vetoriais. / Abstract: A detailed review of some basics fundamentals of the Du n-Kemmer-Petiau (DKP) formalism is made. The consequences on the potential matrix V for furnish a conserved four-current are analyzed. We also analyze the behavior of minimal and nonminimal vector interactions under parity transformation, charge conjugation and time reversal. The ambiguity of the electromagnetic coupling (minimal vector interaction) is also reviewed in detail. Some misconceptions about the hermiticity and expectation values of the DKP theory widespread in the literature are discussed. In addition, an alternative way to search for analytical solutions of the DKP equation in (3+1) dimensions (spin-0 sector) in the case of vector coupling (minimal and nonminimal) is developed. Considering potentials with spherical symmetry, the problem can be mapped into a Sturm-Liouville problem (nonrelativistic quantum mechanics) for one of the components of the DKP spinor. In this process, the four-current, normalization condition and expectation values can also be expressed in terms of that component of the DKP spinor in a simple way. As an application of the developed method, we consider a linear form for the vector couplings. / Doutor

In this thesis we study radiative decays of the exotic meson X(3872) into $J/ \\psi \\gamma$ and $\\psi(2S) \\gamma$ using an effective field theory framework. Assuming the exotic meson to be primarily a molecular state of the mesons $D$ and $ \\bar{D}^{*}$, we perform a renormalization analysis to estimate the contribution of the short-distance physics. This is done using two different prescriptions, the popular $\\overline{MS}$ scheme, valid only for perturbative calculations, and the PDS scheme, used in EFTs for loosely-bound systems and intrinsically non-perturbative. We show that, without a short-distance contact interaction, the observables become very dependent on the regularization scale, therefore demanding proper renormalization. We include two short-distance contact terms, one for each decay channel, and impose the renormalization condition within both $\\overline{MS}$ and PDS schemes. We obtain the behavior of the contact term with the renormalization scale $\\mu$, which can be useful in guiding models for the short-distance part. We note, however, distinct behaviors between $\\overline{MS}$ and PDS. Both also lead to lower limits in the decay widths that could, in principle, be tested experimentally. / In this thesis we study radiative decays of the exotic meson X(3872) into $J/ \\psi \\gamma$ and $\\psi(2S) \\gamma$ using an effective field theory framework. Assuming the exotic meson to be primarily a molecular state of the mesons $D$ and $ \\bar{D}^{*}$, we perform a renormalization analysis to estimate the contribution of the short-distance physics. This is done using two different prescriptions, the popular $\\overline{MS}$ scheme, valid only for perturbative calculations, and the PDS scheme, used in EFTs for loosely-bound systems and intrinsically non-perturbative. We show that, without a short-distance contact interaction, the observables become very dependent on the regularization scale, therefore demanding proper renormalization. We include two short-distance contact terms, one for each decay channel, and impose the renormalization condition within both $\\overline{MS}$ and PDS schemes. We obtain the behavior of the contact term with the renormalization scale $\\mu$, which can be useful in guiding models for the short-distance part. We note, however, distinct behaviors between $\\overline{MS}$ and PDS. Both also lead to lower limits in the decay widths that could, in principle, be tested experimentally.

The double hypernuclear systems are studied within the context of the hyperspherical approach. Possible bound states of these systems are sought as zeros of the corresponding three-body Jost function in the complex energy plane. Hypercentral potentials for the system are constructed from known potentials in order to determine bound states of the system. Calculated binding energies for double- hypernuclei having A = 4 − 20, are presented. / Physics / M.Sc. (Physics)