This study gives our calculations for the temperature-pressure and temperature-concentration phase diagrams using the mean field models applied to ammonium halides (NH4Cl, ND4Cl), ammonium sulfate ((NH4)2SO4/H2O), lithium potassium rubidium sulfate (LiK1-xRbxSO4), potassium pyrosulfate-potassium hydrogensulfate (K2S2O7-KHSO4), cholestanyl myristate-cholesteryl myristate (CnM-CrM), cholestanyl myristate-cholesteryl oleate (CnM-CO), benzene (C6H6) and ice. The phase line equations are derived from the free energies expanded in terms of the order parameters and they are fitted to the experimental data. Some thermodynamic quantities are calculated close to phase transitions in these crystalline systems. We also calculate the specific heat CV using the Raman frequency shifts for NH4Br on the basis of an Ising model close to the lambda-phase transition. A linear relationship is obtained between the specific heat CP and the frequency shifts (1/v)(dv/dT)P near the lambda-point in NH4Br.

In Parkinson's disease (PD), large parts of the brain transition into states of enhanced neural synchronization. These phase transitions have been associated with the death of dopaminergic neurons as well as with impaired motor function. In this thesis, we address the much-debated question of how parkinsonian synchronization depends on dopamine depletion in the basal ganglia (BG). To this end, we develop spiking neural network (SNN) models of BG circuits and study them via bifurcation analysis. First, we derive mean-field models that allow to account for various forms of short-term plasticity in SNNs. We show that such short-term plasticity mechanisms can lead to highly synchronous, periodic bursting dynamics and discuss the relevance of this bursting regime for PD. Second, we find that the external pallidum, an important part of the BG, cannot cause parkinsonian oscillations autonomously. However, our results suggest that the external pallidum may contribute to the emergence of cross-frequency coupling that has been reported for parkinsonian oscillations. Finally, we describe an open-source Python toolbox that we developed to implement and analyze mean-field models of neural dynamics. Together, this thesis provides insight into BG synchronization processes as well as the mathematical basis and software for future studies of neural synchronization.:1 Introduction 1.1 A complex systems perspective of the brain 1.2 Brain function and the phase transition to synchronized neural activity 1.3 Low-dimensional manifolds of synchronized neural activity 1.4 Phase transitions to synchronized neural activity in Parkinson’s disease 1.5 Thesis overview 2 Mathematical Models and Methods 2.1 A non-linear oscillator model of neural activity 2.2 Dynamical systems methods for the study of neural network models 2.3 Dynamics of a single QIF neuron 3 Low-Dimensional Dynamics in Spiking Neural Networks 3.1 Mean-field approaches in neuroscience 3.2 Dynamics of QIF networks with post-synaptic STP 3.3 Dynamics of QIF networks with spike-frequency adaptation 3.4 Mean-field dynamics of QIF networks with pre-synaptic STP 3.5 Discussion 4 Phase Transitions and Neural Synchronization in the External Pallidum 4.1 A new perspective on GPe structure and function 4.2 GPe model definition and analysis 4.3 Phase transitions in the GPe under static and periodic input 4.4 Discussion 5. Modeling of Neural Mean-Field Dynamics Via PyRates 5.1 Computational modeling in neuroscience 5.2 The Framework 5.3 Pre-implemented methods for neural modeling workflows 5.4 Results 5.5 Discussion 6. Conclusion and Outlook

Dans cette thèse, on étudie plusieurs modèles et problèmes issus de la mécanique quantique. Ces modèles interviennent naturellement en chimie quantique pour le calcul de la structure électronique de la matière. Ils présentent des difficultés théoriques liées aux problèmes d'existence de solutions et à leur calcul numérique. Cette thèse est une contribution à l'étude de ces problèmes. / This thesis is concerned with several mathematical problems in quantum mechanics. These problems arise naturally in quantum chemistry in connection with the electronic structure of matter. Of particular interest are the questions of existence of solutions and of ways to compute them effectively.

Ce travail de doctorat s'inscrit dans le cadre des techniques adaptées à la résolution du problème à N corps nucléaire. Il a été motivé par la perspective d'utiliser des méthodes allant au-delà de l'approximation de champ moyen pour améliorer la description des spectres d'excitation des noyaux stables et exotiques, notamment les états de basse énergie et les résonances géantes. À cette fin, l'approche choisie est le développement de modèles basés sur la second random-phase approximation (SRPA) utilisée avec une procédure de soustraction. Ces développements ont pour but d'étendre le champ d'applicabilité du modèle initial et d'inclure des corrélations dans l'état fondamental.Une première partie consiste en l'application de la SRPA avec une méthode de soustraction à l'étude de la réponse dipolaire (comprenant la polarisabilité électrique dipolaire) et quadrupolaire de noyaux de masse moyenne à lourds. Nous vérifions que la SRPA avec soustraction corrige les problèmes observés avec la SRPA standard et améliore la description des spectres d'excitation, comparativement à la random-phase approximation (RPA). Nous étudions également les effets au-delà du champ moyen dûs à la SSRPA avec soustraction, en exploitant la relation entre les modes de respiration axiaux des noyaux et la masse effective de la matière nucléaire.Une seconde partie est dédiée à des extensions.Premièrement, nous étendons les outils numérique initiaux en utilisant l'approximation equal-filling (EFA) afin de permettre les applications aux noyaux ayant une orbitale partiellement occupée. Nous proposons ensuite une méthode d'estimation partielle des effets d'appariement en utilisant des nombres d'occupation corrélés.Une étude des moyens de renormaliser la SRPA avec soustraction est menée en employant un modèle allant au-delà de l'approximation de quasiboson. Cette extension est également basée sur l'utilisation de nombres d'occupation comme moyen d'inclure des corrélations dans l'état fondamental. Nous montrons que les corrélations obtenues par le calcul itératif en RPA des nombres d'occupation ne sont pas suffisantes pour corriger les problèmes de la SRPA standard. / This Ph.D. work falls within the scope of theoretical techniques tailored to the solution of the nuclear many-body problem. It was motivated by the perspective of using beyond-mean-field methods to improve the description of excitation spectra of stable and exotic nuclei, especially the low-energy states and the giant resonances. The chosen path in this direction is the development of models based on the second random-phase approximation (SRPA) used with a subtraction procedure. These developments aim to extend the range of applicability of the initial model and to include correlations in the ground state.A first part consists in applying the SRPA used with a subtraction method to the study of the dipole and quadrupole response in medium to heavy-mass nuclei, including the electric dipole polarizability. We verify that the subtracted SRPA corrects the problems observed with the standard SRPA model and improves the description of excitation spectra compared to the random-phase approximation (RPA). We also study beyond-mean-field effects that arise in the subtracted SRPA by exploiting the relation between the axial breathing modes in nuclei and the effective mass in nuclear matter.A second part is dedicated to extensions.As a first step, we extend the initial numerical tools by employing the equal-filling approximation (EFA), to enable the applications to nuclei with partially-occupied orbitals. We next propose a method to estimate part of the pairing effects using correlated occupation numbers.A study of possible ways to renormalize the subtracted SRPA is carried out by employing a model which goes beyond the quasiboson approximation. This extension also relies on the use of occupation numbers as a means to include ground state correlations. We show that correlations obtained from the computation of occupation numbers in iterative RPA calculations are not sufficient to address the standard SRPA drawbacks.