Thesis (MScIng)--University of Stellenbosch, 2003. / ENGLISH ABSTRACT: A complete mixed-potential integral equation formulation for the analysis of arbitrarily shaped scatterers in a planarly layered medium is presented. The integral equation is able to solve for simultaneous electric and magnetic surface currents using a Method of Moments (MoM) procedure. The MoM formulation which was developed uses vector-valued basis functions defined over a triangular mesh and are used to model electric currents on conducting scatterers and magnetic currents on slotline structures. The Green’s functions employed in the analysis were developed for a stratified medium using a Sommerfeld plane wave formulation. The scheme used for filling the method of moments matrix was designed to simultaneously solve multiple problems that are stacked and separated by an infinite conducting ground plane. The filling algorithm also efficiently packs partially symmetric matrices, which are present when solving problems that support a combination of electric and magnetic currents. Several examples are presented to illustrate and validate the analysis method. Numerical predictions of the scattering parameters (both magnitude and phase) show good correspondence with results from literature and measured data. / AFRIKAANSE OPSOMMING: ’n Volledige gemengde potensiaal integraalvergelyking formulering vir die analise van stralers van arbitrˆere vorm binne gelaagde strukture word aangebied. Die integraalvergelyking kan gelyktydige elektriese en magnetiese oppervlakstrome oplos deur die Metode van Momente (MoM) te gebruik. Die MoM formulering gebruik vektor basis funksies wat oor ’n driehoekige diskretisering gedefinieer word om elektriese strome op geleidende stralers en magnetiese strome op gleuflyn strukture te modelleer. Die Green’s funksies wat in die analise gebruik word, is ontwikkel vir gelaagde media deur gebruik te maak van Sommerfeld se platvlakgolf formulering. Die metode wat gebruik word om the moment matriks te vul, is ontwerp om meervoudige gestapelde probleme wat deur oneindig geleidende grondvlakke geskei word, gelyktydig op te los. Gedeeltelik simmetriese matrikse word ook effektief gevul. Hierdie matrikse kom voor wanneer probleme ’n kombinasie van elektriese en magnetiese strome ondersteun. Verskeie voorbeelde word gebruik om die analise metode te verifieer. Numeriese voorspellings van strooiparameters (beide grootte en hoek) vergelyk baie goed met resultate en gemete data wat in die literatuur gevind is. iv

Dans l'industrie, l'objectif est de remplacer certains essais expérimentaux très coûteux par des simulations numériques. Cependant, peut-on faire confiance à la simulation numérique? C'est l'objet de la thématique de recherche appelée “vérification”. Elle a pour but d'estimer l'erreur commise entre la solution du modèle mathématique et celle fournie par un modèle numérique. De plus, pour le dimensionnement de structures, l'ingénieur requiert que cet estimateur d'erreur soit garanti, c'est à dire qu'il majore l'erreur réelle, et qu'il soit pertinent, c'est à dire qu'il soit proche de l'erreur réelle. Les travaux présentés ici consistent tout d'abord à prouver la faisabilité de la méthode d'obtention de bornes garanties de l'erreur sur une quantité d'intérêt dans le cadre de la dynamique transitoire. Cette méthode est basée sur le concept d'erreur en relation de comportement et la résolution d'un problème adjoint. Dans un deuxième temps, différentes stratégies sont développées afin d'améliorer la pertinence de l'estimateur d'erreur locale. Enfin, cette méthode est étendue aux quantités d'intérêt ponctuelles. La difficulté majeure réside dans la résolution du problème adjoint dont le chargement est singulier. Pour cela, nous avons choisi de décomposer la solution en une partie analytique, déterminée à partir des fonctions de Green de dynamique, et d'une partie numérique, déterminée à l'aide de la méthode des éléments finis et d'un schéma d'intégration temporel. Tous ces aspects visant à mettre en place les premières bornes garanties et pertinentes de l'erreur sur une quantité d'intérêt en dynamique, sont illustrés et validés sur des exemples numériques en 2D. / Thanks to the development of computers and dedicated methods, more and more numerical computations are used in mechanical engineering to substitute expensive experiments. Nevertheless, one can wonder whether numerical results are reliable or not? Research domain called verification focus on this question. In verification, we aim at estimating the discretization error between the solution of a mathematical model and the solution of a numerical model. For robust design, the error estimator must be guaranteed i.e. it should overestimate the real error, and sharp i. e. it should be close to the real error. Within the framework of transient dynamics problems, we first deal with the feasibility of the method to obtain guaranteed bounds ofthe error on a quantity of interest. This method uses the concept of constitutive relation error and the resolution of an adjoint problem. Finally, it must be noted that admissible fields in dynamics need to be computed. Then, our objective is to perform techniques that improve the accuracy of the bounds. Lastly, an extension to pointwise quantities of interest is proposed. The main difficulty is the resolution of the adjoint problem whose loading is singular. Consequently, we choose to decompose the solution within an analytical part, determined from dynamical Green functions in infinite media and a residual part, determined numerically using the finite element method and a time integration scheme. In summary, this work intends to present and illustrate on 2D numerical examples the first guaranteed and sharp bounds of the error on a quantity of interest in transient dynamics.

Les phonons contribuent à la diffusion inélastique résonante des rayons X (RIXS) du fait du couplage entre les degrés de liberté électronique et ceux du réseau. Contrairement à d'autres techniques sensibles aux interactions électron-phonon, la technique RIXS peut donner accès aux constantes de couplage dépendantes du moment. Des informations sur la dispersion de l'interaction électron-phonon sont très précieuses dans le contexte de la supraconductivité anisotrope conventionnelle et non conventionnelle.Nous avons considéré la contribution des phonons sur la diffusion RIXS d’un point de vue théorique. Contrairement aux études précédentes nous soulignons le rôle du couplage du réseau avec les trous de cœur. Notre modèle, avec les paramètres obtenus ab-initio, montre que même dans le cas d'un trou de coeur profond, la technique RIXS sonde le couplage exciton-phonon plutôt qu’un couplage direct électron-phonon.Cette différence conduit à des écarts quantitatifs et qualitatifs pour le couplage électron-phonon implicite par rapport à l'interprétation standard dans la littérature. Ainsi, notre objectif est de développer une approche rigoureuse pour quantifier le couplage électron-phonon dans le contexte des mesures de diffusion RIXS. La possibilité de reproduire avec précision les résultats expérimentaux à partir des calculs ab-initio, sans recourir à des paramètres ajustés, doit être considérée comme le test ultime d'une compréhension correcte de la contribution des phonons sur la diffusion RIXS.Nous commençons notre travail en considérant uniquement l’interaction trou de coeur-phonon dans le contexte de la spectroscopie par photoémission de rayons X. Nous combinons un calcul ab-initio de la fonction de réponse en espace réel avec des techniques de fonctions de Green à plusieurs corps pour reproduire les bandes latérales vibrationnelles dans les molécules SiX4 (X = H, F). L'approche que nous avons développée peut être appliquée aux matériaux cristallins.Nous examinons ensuite la contribution des phonons aux spectres d'absorption des rayons X. Contrairement aux excitations chargées générées par la photoémission par rayons X, l'absorption des rayons X crée une excitation neutre que nous approchons en tant que trou de cœur et électron excité. Nous résolvons d’abord la partie électronique du problème au niveau de l’équation de Bethe-Salpeter, puis nous habillons la quasi-particule excitonique à 2 particules résultante avec les interactions exciton-phonon en utilisant l’Ansatz des cumulants. La viabilité de cette méthode a été testée en calculant le seuil K XAS de la molécule N2 et le seuil K d’Oxygène de l’acétone. Les spectres vibrationnels obtenus concordent avec les résultats expérimentaux.Enfin, nous construisons une formulation hybride de la section transversale RIXS qui préserve la sommation explicite sur un petit nombre d'états finals, mais remplace la sommation sur les états intermédiaires, ce qui pourrait être extrêmement coûteux, par une fonction de Green. Nous avons obtenu un développement de la fonction de Green et dérivé des solutions analytiques exactes (dans la limite de non-recul) et approximatives. Le formalisme a de nouveau été testé sur le seuil K de l'acétone et est bien en accord avec l'expérience. En perspectives des travaux futurs, nous discutons de l’applicabilité de notre formalisme aux matériaux cristallins. / Phonons contribute to resonant inelastic X-ray scattering (RIXS) as a consequence of the coupling between electronic and lattice degrees of freedom. Unlike other techniques that are sensitive to electron-phonon interactions, RIXS can give access to momentum dependent coupling constants. Information about the dispersion of the electron-phonon interaction is highly desirable in the context of understanding anisotropic conventional and unconventional superconductivity.We considered the phonon contribution to RIXS from the theoretical point of view. In contrast to previous studies, we emphasize the role of the core-hole lattice coupling. Our model, with parameters obtained from first principles, shows that even in the case of a deep core-hole, RIXS probes exciton-phonon coupling rather than a direct electron-phonon coupling.This difference leads to quantitative and qualitative deviations from the interpretation of the implied electron-phonon coupling from the standard view expressed in the literature. Thus, our objective is to develop a rigorous approach to quantify electron-phonon coupling within the context of RIXS measurements. The ability to accurately reproduce experimental results from first-principles calculations, without recourse to adjustable parameters, should be viewed as the ultimate test of a proper understanding of the phonon contribution to RIXS.We start by considering only the core-hole--phonon interaction within the context of X-ray photoemission spectroscopy. We combine an ab initio calculation of the real-space response function with many-body Green's functions techniques to reproduce the vibrational side-bands in SiX4 (X=H, F) molecules. The approach we developed is suitable for application to crystalline materials.We next consider the phonon contribution to X-ray absorption spectra. Unlike the charged excitations generated by X-ray photoemission, X-ray absorption creates a neutral excitation that we approximate as a core-hole and an excited electron. We first solved the electronic part of the problem on the level of the Bethe-Salpeter equation and then dressed the resulting 2-particle excitonic quasiparticle with the exciton-phonon interactions using the cumulant ansatz. The viability of this methodology was tested by calculating the N K-edge XAS of the N2 molecule and the O K-edge of acetone. The resulting vibronic spectra agreed favorably with experimental results.Finally, we construct a hybrid formulation of the RIXS cross section that preserves explicit summation over a small number of final states, but replaces the summation over intermediate states, which might be enormously expensive, with a Green's function. We develop an expansion of the Green's function and derive both analytically exact (in the no-recoil limit) and approximate solutions. The formalism was again tested on the O K-edge of acetone and agrees well with the experiment. To provide an outlook towards future work, we discuss application of the developed formalism to crystalline materials.

Thesis (Ph. D.)--Ohio State University, 2007. / Title from first page of PDF file. Includes bibliographical references (p. 127-134).

Orientador: Germán Jesus Lozada Cruz / Banca: Marco Aparecido Queiroz Duarte / Banca: Juliana Conceição Precioso Pereira / Resumo: O objetivo desse trabalho é estudar problemas de valor de contorno com três pontos lineares e não ineares, também conhecidos como problemas não Isto é feito, usando as funções de Green, usadas para resolver problemas de valor de contorno com dois pontos. / Abstract: The aim of this work is to study boundary value problems with three points also known as non-classical problems. This is done using the Green's functions, which are used to solve two-point boundary value problems. / Mestre

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Orientador: Euclides de Mesquita Neto / Tese (doutorado) - Universidade Estadual de Campinas, Faculdade de Engenharia Mecânica / Made available in DSpace on 2018-08-21T04:39:32Z (GMT). No. of bitstreams: 1 Labaki_Josue_D.pdf: 3777054 bytes, checksum: 98096129397b78d6f60e69e7d8210b9b (MD5) Previous issue date: 2012 / Resumo: Este trabalho apresenta novos modelos para descrever o comportamento harmônico de placas rígidas e flexíveis incrustadas em meios estratificados. Incrustações profundas das placas são representadas por interfaces bi-materiais de meios viscoelásticos transversalmente isotrópicos. Incrustações rasas são representadas por meios estratificados viscoelásticos transversalmente isotrópicos. Os modelos de meios circundantes são obtidos com base em modelos clássicos disponíveis na literatura, que estão em coordenadas cilíndricas. O método usado para obter esses modelos envolve transformadas de Hankel, com o objetivo de obter as equações de movimento em um domínio no qual elas possam ser manipuladas algebricamente. Algumas funções de interesse são expandidas em séries de Fourier, para decompor grandezas como deslocamentos, tensões e carregamentos em termos axissimétricos e antissimétricos. No modelo de placa rígida, a incrustação da placa é descrita assumindo que uma superfície circular do meio circundante é rígida. Um conjunto de equações integrais acopladas, que relaciona deslocamentos e força de superfície atuantes nesta superfície, é resolvido por meio de discretização da superfície em discos anulares concêntricos. A teoria de Kirchhoff para placas finas é usada como modelo de placa flexível. Uma tentativa de solução para o perfil de deflexão da placa é definido em termos de série de potência. Uma função envolvendo as energias de deformação da placa e do meio é definida, cuja minimização, sob as restrições impostas pelas condições de contorno da placa, resulta no perfil de deflexão da placa incrustada. Os modelos de placa rígida e flexível incrustadas são comparados com resultados da literatura para incrustações em meios isotrópicos. Novos resultados são fornecidos para os casos de incrustações rasas ou profundas em meios viscoelásticos estratificados transversalmente isotrópicos, sob a ação de forças harmônicas verticais e transversais, assim como momentos. Os resultados deste trabalho contribuem para o estudo de fundações e âncoras em solos estratificados / Abstract: This work presents new models to describe the time-harmonic behavior of rigid and flexible circular plates embedded in layered media. Deep embedments of the plates are represented by bimaterial viscoelastic transversely isotropic interfaces. Shallow embedments are represented by multilayered viscoelastic transversely isotropic media. The models of surrounding media are derived according to classical models available in the literature, which are in cylindrical coordinates. The method used to derive these models involves Hankel transforms, in order to bring the equations of motion to a domain in which they can be dealt with algebraically. A few functions of interest are expanded in Fourier series, in order to describe quantities such as displacements, stresses and loadings in terms of axisymmetric or antisymmetric components. In the model of rigid plate, the embedded plate is described by considering that a circular surface within the surrounding medium is rigid. A set of coupled integral equations, which relate the displacements and the unknown tractions across this surface, is solved by discretizing the surface into concentric annular disc elements. Kirchhoff theory of thin elastic plates is used to describe the flexible plate. A trial function to describe the deflection profile of the plate is defined in terms of a power series. An energy functional is established, which involves the strain energy of the plate and of its surrounding medium. The minimization of this functional, under the restriction that is must satisfy the boundary conditions at the plate edge, results in the deflection profile of the embedded plate. The models of embedded plates are compared with previous results from the literature for the case of different embedments in isotropic media. New research results are provided for the case of shallow and deep embedments in layered viscoelastic transversely isotropic media, under time-harmonic vertical and transverse loads and rocking moments. The results of this work contribute to the study of embedded foundations and anchors in layered soil / Doutorado / Mecanica dos Sólidos e Projeto Mecanico / Doutor em Engenharia Mecânica

The main body of this thesis describes how to calculate scanning tunneling microscopy (STM) images from first-principles methods. The theory is based on localized orbital density functional theory (DFT), whose limitations for large-vacuum STM models are resolved by propagating localized-basis wave functions close to the surface into the vacuum region in real space. A finite difference approximation is used to define the vacuum Hamiltonian, from which accurate vacuum wave functions are calculated using equations based on standard single-particle Green’s function techniques, and ultimately used to compute the conductance. By averaging over the lateral reciprocal space, the theory is compared to a series of high-quality experiments in the low- bias limit, concerning copper surfaces with adsorbed carbon monoxide (CO) species and adsorbate atoms, scanned by pure and CO-functionalized copper tips. The theory compares well to the experiments, and allows for further insights into the elastic tunneling regime. A second significant project in this thesis concerns first-principles calculations of a simple chemical reaction of a hydroxyl (oxygen-deuterium) monomer adsorbed on a copper surface. The reaction mechanism is provided by tunneling electrons that, via a finite electron-vibration coupling, trigger the deuterium atom to flip between two nearly identical configurational states along a frustrated rotational motion. The theory suggests that the reaction primarily occurs via nuclear tunneling for the deuterium atom through the estimated reaction barrier, and that over-barrier ladder climbing processes are unlikely.

Tesis por compendio / [EN] The dimensionality of the system plays a decisive role in the behavior of the electronic dynamics of interacting electrons. In particular, the quasi-2D dimensionality is responsible for the unusual behavior observed in graphene-like materials and layered van-der-Waal systems. Moreover, such effects are also observed for superconducting materials of high critical temperature, even in the normal state, due to their low-dimensionality. The experimental study of graphene triggered a growing attention to respective electronic properties, because the honeycomb lattice defines a band structure with two nodal points in the Brillouin zone which determines a relativistic Dirac-type electronic dynamics. Within a theoretical framework, many properties of single-layer graphene have been studied to allow further characterization of this material. These properties are unconventional due to the unique band structure of graphene, which is described in terms of Dirac fermions, creating links with certain theories of particle physics. In fact, several theoretical groups have employed phenomenological models inspired in quantum cromodynamics (i.e. Nambu-Jona Lassino and Gross-Neveu models) applied to the study of graphene properties. These properties are responsible for the unusual phenomena, such as the fractional Hall effect, which allows the possibility for magnetic catalysis of an excitonic gap, ferromagnetism and superconductivity. The research of high critical temperature superconductors with impurity centers is significant for understanding the underlying physics of such disordered systems. While the cuprate family present insulating properties in the pristine state, the undoped iron pnictides (i.e. LaOFeAs) show a semi-metallic behavior. Inspite these diferences, both compounds are layered structures, where the superconducting state is supported by a quasi-2D square lattice. While for iron pnictides this state is formed by the FeAs layer, the cuprate superconducting state is formed by the CuO layer. The current work focuses on the theoretical study of the structural, electronic and optical properties of graphene-type materials, such as bilayer graphene; and also of s- and d-wave superconductors, more specifically iron pnictides and cuprates, respectively. Furthermore, disordered systems will be focused upon since these (quasi-)2D systems are quite sensitive to disorder. Such properties have major importance for technological device applications, as can be observed in the increasing technological fields of high temperature superconductores and electronic devices. The type of perturbations applied to the systems of interest are chemical impurities and/or external electric bias, and these show variations of the electronic and optical properties when compared to the pristine systems. / [ES] La dimensionalidad de un sistema juega un papel fundamental en la conducta de la dinámica de los electrones que interactúan. En particular, la dimensionalidad cuasi-2D es responsable del comportamiento inusual observado en materiales de tipo grafeno y sistemas laminares basados en enlaces de tipo van der Waals. Además, estos efectos también se observan en materiales superconductores de alta temperatura crítica, incluso en el estado normal, debido a su baja dimensionalidad. El estudio experimental del grafeno provocó una atención creciente a sus propie-dades electrónicas, porque su estructura en forma de panal de abejas da lugar a una estructura de bandas con dos puntos nodales en la zona de Brillouin que determina una dinámica electrónica relativista de tipo Dirac. En el plano teórico, muchas propiedades del grafeno de una sola capa se han estudiado para permitir una mayor caracterización de este material. Estas propiedades son poco convencionales debido a la singular estructura de bandas del grafeno, que se describe en términos de fermiones de Dirac, lo que crea vínculos con ciertas teorías de la física de partículas. De hecho, varios grupos teóricos han empleado modelos fenomenológicos inspirados en la cromodinámica cuántica (es decir, los modelos Nambu-Jona Lassino y Gross-Neveu) aplicados al estudio de las propiedades del grafeno. Estas propiedades son responsables de inusuales fenómenos, como el efecto Hall fraccionario, que permite la posibilidad de catálisis magnética de un gap excitónico, ferromagnetismo y superconductividad. La investigación de superconductores de alta temperatura crítica con centros de impurezas es importante para comprender la física subyacente de tales sistemas desordenados. Mientras que la familia de los cupratos presenta propiedades aislantes en estado prístino, los pnictogenuros de hierro sin dopar (es decir, LaOFeAs) muestran un comportamiento semimetálico. A pesar de estas diferencias, ambos compuestos son estructuras en capas, donde el estado superconductor está respaldado por una red cuadrada cuasi-2D. Mientras que para los pnictogenuros de hierro este estado está formado por la capa de FeAs, el estado superconductor de cuprato está formado por la capa de CuO. El presente trabajo se centra en el estudio teórico de las propiedades estructurales, electrónicas y ópticas de los materiales de tipo grafeno, como el grafeno bicapa; y también de superconductores de ondas s y d, más específicamente pnictogenuros y cupratos de hierro, respectivamente. Además, se hace hincapié en sistemas desordenados ya que estos sistemas (cuasi-)2D son bastante sensibles al desorden. Tales propiedades tienen gran importancia para aplicaciones de dispositivos tecnológicos, como se puede observar en la creciente tecnología campos de tensiotrónica y espintrónica. El tipo de perturbaciones aplicadas a los sistemas de interés son las impurezas químicas y campos eléctricos externos. Estas perturbaciones producen variaciones de las propiedades electrónicas y ópticas cuando se comparan con los sistemas prístinos. / [CAT] La dimensionalitat d'un sistema juga un paper fonamental en la conducta de la dinámica dels electrons que interactúen. En particular, la dimensionalitat cuasi-2D és responsable del comportament inusual observat a materials de tipus grafè i sistemes laminars basats en enllaços de tipus van der Waals. A més a més, aquestos efectes també s'observen a materials superconductors d'alta temperatura crítica, inclús al seu estat normal, degut a la seua baixa dimensionalitat. L'estudi experimental del grafè va produir una atenció creixent a les seues propietats electròniques, perque la seua estructura en forma de panal d'abelles dona lloc a una estructura de bandes amb dos punts nodals a la zona de Brillouin que determinen una dinámica electrónica relativista de tipus Dirac. Al planol teòric, moltes propietats del grafè d'una sola capa s'han estudiat per a permetre una major caracterizació d'aquest material. Aquestes propietat són poc convencionals degut a la singular estructura de bandes del grafè, que es descriu mitjançant fermions de Dirac. Aquestos fermions permeten establir víncles amb certes teories de la física de particles. De fet, alguns grups teòrics han empleat models fenomenològics inspirats a la cromodinàmica quàntica (es a dir, els models Nambu-Jona Lassino i Gross-Neveu) aplicats a l'estudi de les propietats del grafè. Aquestes propietats són responsables d'inusuals fenómens, com l'efecte Hall fraccionari, que permet la possibilitat de catálisi magnètica d'un gap excitònic, ferromagnetisme i superconductivitat. La investigació de superconductors d'alta temperatura crítica amb centres d'impureses és important per a comprendre la física subjacent de tals sistemes desordenats. Mentre que la família dels cuprats presenta propietats aïllants en estat pristí, els pnictogenurs de ferro sense dopar (és a dir, LaOFeAs) mostren un comportament semimetálico. Malgrat aquestes diferències, tots dos compostos són estructures en capes, on l'estat superconductor està recolzat per una xarxa quadrada quasi-2D. Mentre que per als pnictogenurs de ferro aquest estat està format per la capa de FeAs, l'estat superconductor dels cuprats està format per la capa de CuO. El present treball es centra en l'estudi teòric de les propietats estructurals, electròniques i òptiques dels materials de tipus grafè, com el grafè bicapa; i també de superconductors d'ones s i d, més específicament pnictogenurs i cuprats de ferro, respectivament. A més a més, es fa emfasi en sistemes desordenats ja que aquestos sistemes (cuasi-)2D són prou sensibles al desordre. Aquestes propietats tenen gran importància per a aplicacions de dispositius tecnològics, com es pot observar a la creixent tecnologia dels camps de la tensiotrònica i l'espintrònica. El tipus de pertorbacions aplicades als sistemes d'interés són les impureses químiques i els camps elèctrics externs. Aquestes pertorbacions produeixen variacions de les propietats electròniques i òptiques quan es comparen amb els sistemes pristins. / César Dos Santos, MJ. (2021). Effects of symmetry breaking in low dimensional materials [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/176058 / TESIS / Compendio

Phonon anharmonicity is critical for describing various phenomena in crystals, including lattice thermal conductivity, thermal expansion, structural phase transitions, and many others. Including anharmonicity in the calculation of condensed matter observables developed rapidly in the past decade. First-principles computation of cubic phonon interactions have been performed in many systems, and the quartic interactions have begun to receive more attention. In this study, reliable Hamiltonians are constructed purely in terms of quadratic, cubic, and quartic irreducible derivatives, which are calculated efficiently and precisely using the lone and bundled irreducible derivative approaches (LID and BID). The resulting Hamiltonians give rise to a nontrivial many-phonon problem which requires some approximation in order to compute observables. We implemented self-consistent diagrammatic approaches to evaluate the phonon self-energy, including the Hartree-Fock approximation for phonons and quasiparticle perturbation theory, where both the 4-phonon loop and the real part of the 3-phonon bubble are employed during self-consistency. Additionally, we implemented molecular dynamics in order to yield the numerically exact solution in the classical limit. The molecular dynamics solution is robust for directly comparing to experimental results at sufficiently high temperatures, and for assessing our diagrammatic approaches in the classical limit. Anharmonic vibrational Hamiltonians were constructed for CaF₂, ThO₂, and UO₂. Diagrammatic approaches were used to evaluate the phonon self-energy, yielding the phonon lineshifts and linewidths and the thermal conductivity within the relaxation time approximation. Our systematic results allowed us to resolve the paradox of why first-principles phonon linewidths strongly disagree with results extracted from inelastic neutron scattering (INS). We demonstrated that the finite region in reciprocal space required in INS data analysis, the 𝑞-voxel, must be explicitly accounted for within the calculation in order to draw a meaningful comparison. We also demonstrated that the 𝑞-voxel is important to properly compare the spectrum measured in inelastic X-ray scattering (IXS), despite the fact that the ?-voxel is much smaller. Accounting for the 𝑞-voxel, we obtained good agreement for the scattering function linewidths up to intermediate temperatures. Additionally, good agreement was obtained for the thermal conductivity. Another topic we addressed is translation symmetry breaking caused by factors such as defects, chemical disorders, and magnetic order. These phenomena will lead to shifts and a broadening of the phonon spectrum, and formally the single-particle Green’s function encodes these effects. However, it is often desirable to obtain an approximate non-interacting spectrum that contains the effective shifts of the phonon frequencies, allowing straightforward comparison with experimentally measured scattering peak locations. Such an effective phonon dispersion can be obtained using a band unfolding technique, and in this study, we formulated unfolding in the context of irreducible derivatives. We showcased the unfolding of phonons in UZr₂, where chemical disorder is present, and compared the results with experimental IXS data. Additionally, we extended the unfolding technique to anharmonic terms and demonstrated this using 3rd and 4th order terms in the antiferromagnetic phase of UO₂.