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Thèses sur le sujet « Perturbative computations »

Auteur : Grafiati

Publié le 9 mars 2023

Mis à jour le 28 juillet 2025

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1

Heymes, David Verfasser], Michal [Akademischer Betreuer] [Czakon, and Werner [Akademischer Betreuer] Bernreuther. "A general subtraction scheme for next to next to leading order computations in perturbative quantum chromodynamics / David Heymes ; Michal Czakon, Werner Bernreuther." Aachen : Universitätsbibliothek der RWTH Aachen, 2015. http://d-nb.info/1128157233/34.

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Heymes, David [Verfasser], Michal [Akademischer Betreuer] Czakon, and Werner [Akademischer Betreuer] Bernreuther. "A general subtraction scheme for next to next to leading order computations in perturbative quantum chromodynamics / David Heymes ; Michal Czakon, Werner Bernreuther." Aachen : Universitätsbibliothek der RWTH Aachen, 2015. http://d-nb.info/1128157233/34.

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RATTI, CARLOALBERTO. "Topics in sym theories: * Ads/CFT & Mesonic Spectra ** Superspace & Scattering Amplitudes." Doctoral thesis, Università degli Studi di Milano-Bicocca, 2010. http://hdl.handle.net/10281/11607.

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In this thesis two different topics in SYM theories are investigated. In the first part we use the AdS/CFT correspondence to study the problem of flavor symmetry for theories that are marginal deformations of the maximal SYM theory. In particular, we compute exactly the masses of the mesons of these theories. The results show that the mass spectrum is discrete, with a mass gap and a Zeeman-like splitting of the mass levels occurs. In the second part of the thesis, we develop a direct computational technique for scattering amplitudes in SYM theories. A combined use of background field method, s

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Elago, David. "Robust computational methods for two-parameter singular perturbation problems." Thesis, University of the Western Cape, 2010. http://etd.uwc.ac.za/index.php?module=etd&action=viewtitle&id=gen8Srv25Nme4_1693_1308039217.

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<p>This thesis is concerned with singularly perturbed two-parameter problems. We study a tted nite difference method as applied on two different meshes namely a piecewise mesh (of Shishkin type) and a graded mesh (of Bakhvalov type) as well as a tted operator nite di erence method. We notice that results on Bakhvalov mesh are better than those on Shishkin mesh. However, piecewise uniform meshes provide a simpler platform for analysis and computations. Fitted operator methods are even simpler in these regards due to the ease of operating on uniform meshes. Richardson extrapolation is applied on

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Ettenhuber, Christian. "Computational approaches for metabolic flux analysis in 13C perturbation experiments." [S.l. : s.n.], 2005. http://deposit.ddb.de/cgi-bin/dokserv?idn=974209961.

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Lindquist, Dana Rae. "Computation of unsteady transonic flowfields using shock capturing and the linear perturbation Euler equations." Thesis, Massachusetts Institute of Technology, 1992. http://hdl.handle.net/1721.1/13090.

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Gilbert, Michael Stephen. "A Small-Perturbation Automatic-Differentiation (SPAD) Method for Evaluating Uncertainty in Computational Electromagnetics." The Ohio State University, 2012. http://rave.ohiolink.edu/etdc/view?acc_num=osu1354742230.

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Higgins, Erik Tracy. "Multi-Scale Localized Perturbation Method for Geophysical Fluid Flows." Thesis, Virginia Tech, 2020. http://hdl.handle.net/10919/99889.

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An alternative formulation of the governing equations of a dynamical system, called the multi-scale localized perturbation method, is introduced and derived for the purpose of solving complex geophysical flow problems. Simulation variables are decomposed into background and perturbation components, then assumptions are made about the evolution of these components within the context of an environmental flow in order to close the system. Once closed, the original governing equations become a set of one-way coupled governing equations called the "delta form" of the governing equations for short,

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Khabir, Mohmed Hassan Mohmed. "Numerical singular perturbation approaches based on spline approximation methods for solving problems in computational finance." Thesis, University of the Western Cape, 2011. http://etd.uwc.ac.za/index.php?module=etd&action=viewtitle&id=gen8Srv25Nme4_7416_1320395978.

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Options are a special type of derivative securities because their values are derived from the value of some underlying security. Most options can be grouped into either of the two categories: European options which can be exercised only on the expiration date, and American options which can be exercised on or before the expiration date. American options are much harder to deal with than European ones. The reason being the optimal exercise policy of these options which led to free boundary problems. Ever since the seminal work of Black and Scholes [J. Pol. Econ. 81(3) (1973), 637-659], the diff

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PASTORE, Mariachiara. "Multireference Perturbation Theories for the accurate calculation of energy and molecular properties." Doctoral thesis, Università degli studi di Ferrara, 2009. http://hdl.handle.net/11392/2388724.

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This Ph.D. thesis deals with the development and the applications of N-Electron Valence State Perturbation Theory (NEVPT), a novel form of Multireference Perturbation Theory (MRPT) put forward in collaboration between the theoretical chemistry groups of the uni- versities of Ferrara and Toulouse. A review of the NEVPT approach is presented, starting from the original second order state–specific formulation, going through the quasidegenerate multi–state extension and arriving at the implementations of the third order in the energy and of the internally contracted configuration interaction

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Ahlkrona, Josefin. "Computational Ice Sheet Dynamics : Error control and efficiency." Doctoral thesis, Uppsala universitet, Avdelningen för beräkningsvetenskap, 2016. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-283442.

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Ice sheets, such as the Greenland Ice Sheet or Antarctic Ice Sheet, have a fundamental impact on landscape formation, the global climate system, and on sea level rise. The slow, creeping flow of ice can be represented by a non-linear version of the Stokes equations, which treat ice as a non-Newtonian, viscous fluid. Large spatial domains combined with long time spans and complexities such as a non-linear rheology, make ice sheet simulations computationally challenging. The topic of this thesis is the efficiency and error control of large simulations, both in the sense of mathematical modelling

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Goswami, Ishan. "Computational and Experimental Investigation of the Critical Behavior Observed in Cell Signaling Related to Electrically Perturbed Lipid Systems." Diss., Virginia Tech, 2018. http://hdl.handle.net/10919/97564.

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Problem Statement: The use of pulsed electric fields (PEFs) as a tumor treatment modality is receiving increased traction. A typical clinical procedure involves insertion of a pair of electrodes into the tumor and administration of PEFs (amplitude: ~1 kV/cm; pulse-width: 100 μs). This leaves a zone of complete cell death and a sub-lethal zone where a fraction of the cells survive. There is substantial evidence of an anti-tumor systemic immune profile in animal patients treated with PEFs. However, the mechanism behind such immune profile alterations remains unknown, and the effect of PEFs on ce

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Osbild, Ralf Verfasser], та Kurt [Akademischer Betreuer] [Mehlhorn. "General analysis tool box for controlled perturbation algorithms and complexity and computation of Θ-guarded regions / Ralf Osbild. Betreuer: Kurt Mehlhorn". Saarbrücken : Saarländische Universitäts- und Landesbibliothek, 2013. http://d-nb.info/1053634994/34.

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Johansson, Pedher. "Software tools for matrix canonical computations and web-based software library environments." Doctoral thesis, Umeå : Dept. of Computing Science, Umeå University, 2006. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-890.

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Yasmin, Sabina. "Computational Studies of Plant Toxin Blockers of Potassium Channels, and Affinity & Aggregation of Antibodies." Thesis, The University of Sydney, 2018. http://hdl.handle.net/2123/18907.

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The voltage activated potassium channel Kv1.3 is an important therapeutic target due to its vital role in the treatment of autoimmune diseases. A family of plant toxins identified recently but their binding affinities for Kv1 channels have not been characterized. Here we have studied the binding of four plant toxins EgK1, SmK1, JrK1, and CcK1 with Kv1 channels using molecular docking and molecular dynamics (MD) simulations. The EgK1 toxin has been found as a potent blocker of Kv1.3 and highly selective for Kv1.3 over Kv1.1. Umbrella sampling MD simulations are performed for the Kv1.3–EgK1 com

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Wikström, Gunilla. "Computation of Parameters in some Mathematical Models." Doctoral thesis, Umeå University, Computing Science, 2002. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-565.

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<p>In computational science it is common to describe dynamic systems by mathematical models in forms of differential or integral equations. These models may contain parameters that have to be computed for the model to be complete. For the special type of ordinary differential equations studied in this thesis, the resulting parameter estimation problem is a separable nonlinear least squares problem with equality constraints. This problem can be solved by iteration, but due to complicated computations of derivatives and the existence of several local minima, so called short-cut methods may be an

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Stefan, Andreea. "An approach to the automatic generation of reduced chemical mechanisms using Computational Singular Perturbation (CSP) and Rate-Controlled Constrained Equilibrium (RCCE)." Thesis, Imperial College London, 2013. http://hdl.handle.net/10044/1/29951.

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Computer simulations using accurate chemical kinetic models are increasingly being used to support the development of combustion technologies and fuels. This action is essential for the reduction of hazardous and green-house gas emissions as well as for efficiency improvement of combustion applications. Consequently, the need to incorporate detailed chemistry in the simulation of combustion processes resulted in an increased interest in developing effective tools for mechanism reduction, from both accuracy and efficiency point of view. In this work, the Rate-Controlled Constrained Equilibrium

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YANG, Qin. "Accurate Spectral Predictions of Medium-to-large Molecular Systems: Balancing Performance and Reliability." Doctoral thesis, Scuola Normale Superiore, 2021. http://hdl.handle.net/11384/108450.

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Computational spectroscopy is being commonly used to understand the observed spectra of molecular systems, like biological molecules or photosensitive molecules that attract significant interest for solar energy conversion, organic display, or bio-probes. The correct prediction of the physicochemical properties of these systems can provide guidelines to understand their activities and optimize their applications. However, the methods commonly used for such studies have become insufficiently accurate to match the most advanced spectroscopic techniques or those of higher sensitivity, like

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Ringer, Ashley L. "From small to big." Diss., Atlanta, Ga. : Georgia Institute of Technology, 2009. http://hdl.handle.net/1853/28089.

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Thesis (M. S.)--Chemistry and Biochemistry, Georgia Institute of Technology, 2009.<br>Committee Chair: Sherrill, C. David; Committee Member: Bredas, Jean-Luc; Committee Member: El-Sayed, Mostafa A.; Committee Member: Harvey, Stephen C; Committee Member: Hernandez, Rigoberto.

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Lind, Christoffer. "Computational Studies of Protein Synthesis on the Ribosome and Ligand Binding to Riboswitches." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328583.

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The ribosome is a macromolecular machine that produces proteins in all kingdoms of life. The proteins, in turn, control the biochemical processes within the cell. It is thus of extreme importance that the machine that makes the proteins works with high precision. By using three dimensional structures of the ribosome and homology modelling, we have applied molecular dynamics simulations and free-energy calculations to study the codon specificity of protein synthesis in initiation and termination on an atomistic level. In addition, we have examined the binding of small molecules to riboswitches,

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21

Fukasaku, Kotaro. "Explorative study for stochastic failure analysis of a roughened bi-material interface: implementation of the size sensitivity based perturbation method." Thesis, Georgia Institute of Technology, 2011. http://hdl.handle.net/1853/41114.

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In our age in which the use of electronic devices is expanding all over the world, their reliability and miniaturization have become very crucial. The thesis is based on the study of one of the most frequent failure mechanisms in semiconductor packages, the delamination of interface or the separation of two bonded materials, in order to improve their adhesion and a fortiori the reliability of microelectronic devices. It focuses on the metal (-oxide) / polymer interfaces because they cover 95% of all existing interfaces. Since several years, research activities at mesoscopic scale (1-10µm) have

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Boukharta, Lars. "Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes." Doctoral thesis, Uppsala universitet, Beräknings- och systembiologi, 2014. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-212103.

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Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. We report a computational strategy to quantitatively predict the effects of alanine scanning and ligand modifications based on molecular dynamics free energy simulations. A smooth stepwise scheme for free energy perturbation calculations is derived and applied to

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Shamsudin, Khan Yasmin. "Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations." Doctoral thesis, Uppsala universitet, Beräkningsbiologi och bioinformatik, 2017. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-328478.

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Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. In this thesis, I describe computational protocols of molecular docking, molecular dynamics simulations and free energy calculations. These methods were used in this thesis to determine structure-activity relationships of a diverse set of NSAIDs in binding to their ta

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Eslick, John. "A Dynamical Study of the Evolution of Pressure Waves Propagating through a Semi-Infinite Region of Homogeneous Gas Combustion Subject to a Time-Harmonic Signal at the Boundary." ScholarWorks@UNO, 2011. http://scholarworks.uno.edu/td/1367.

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In this dissertation, the evolution of a pressure wave driven by a harmonic signal on the boundary during gas combustion is studied. The problem is modeled by a nonlinear, hyperbolic partial differential equation. Steady-state behavior is investigated using the perturbation method to ensure that enough time has passed for any transient effects to have dissipated. The zeroth, first and second-order perturbation solutions are obtained and their moduli are plotted against frequency. It is seen that the first and second-order corrections have unique maxima that shift to the right as the frequen

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Dekhli, Faiza. "Étude et réalisation de logiciels d'optimisation contrainte avec analyse des erreurs de calculs et de données." Paris 6, 1985. http://www.theses.fr/1985PA066413.

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Timpanaro, André Martin. "Mudanças de opinião em redes complexas." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/43/43134/tde-11032013-103856/.

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Nos últimos anos, uma míriade de modelos de propagação de opinião foram propostos, motivados pelo interesse crescente dos físicos por problemas interdisciplinares tanto em sociologia, quanto em economia e biologia. Um dos objetivos desse trabalho é unificar alguns desses modelos em uma mesma formulação. Para isso, generalizamos a noção de confiança limitada para o que chamamos de regras de confiança, que podem ser interpretadas como a introdução de viéses ou preconceitos nas interações de agentes com opiniões distintas. Munidos dessa formulação, nos propusemos a estudar como modelos que promov

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Prescott, Thomas Paul. "Large-scale layered systems and synthetic biology : model reduction and decomposition." Thesis, University of Oxford, 2014. http://ora.ox.ac.uk/objects/uuid:205a18fb-b21f-4148-ba7d-3238f4b1f25b.

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This thesis is concerned with large-scale systems of Ordinary Differential Equations that model Biomolecular Reaction Networks (BRNs) in Systems and Synthetic Biology. It addresses the strategies of model reduction and decomposition used to overcome the challenges posed by the high dimension and stiffness typical of these models. A number of developments of these strategies are identified, and their implementation on various BRN models is demonstrated. The goal of model reduction is to construct a simplified ODE system to closely approximate a large-scale system. The error estimation problem s

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Jobst, Beatrice M. "Mechanistic insights into the large-scale dynamics underlying different brain states." Doctoral thesis, Universitat Pompeu Fabra, 2018. http://hdl.handle.net/10803/563080.

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Brain activity during rest exhibits a robust intrinsic spatio-temporal structure characterized by correlated patterns of neural activity. The study of the brain in altered states of vigilance or drug-induced brain states has revealed a number of local and global alterations of this activity and changes in the spatio-temporal correlation patterns. Yet, we are still missing a mechanistic explanation of the dynamics underlying these experimentally observed phenomena. In this thesis we will use whole-brain computational modeling to try to elucidate the dynamical processes governing these distinct

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Lani, Giovanna. "Vers une nouvelle méthode de calcul pour la fonction de Green à un corps." Phd thesis, Ecole Polytechnique X, 2011. http://pastel.archives-ouvertes.fr/pastel-00667923.

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Dans ce travail, une nouvelle voie pour le calcul de la fonction de Green (GF) à une particule a été développée. L' objectif est de remédier aux défauts de nombreuses autres approches à plusieurs corps, par exemple l'approximation GW (GWA), dans le traitement des forts effets de corrélation dans les solides. L'idée consiste à résoudre un ensemble d'équations différentielles fonctionnelles et non-linéaires, qui sont centrales à la théorie des perturbations à plusieurs corps. Dans un premier temps, ce qu'on appelle le modèle à un 1-point est employé (une seule valeur pour chaque variable d'espac

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Gusev, Yuri Vladimirovich. "Covariant computations of heat kernels in perturbation theory." 1996. http://hdl.handle.net/1993/19182.

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CHEN, WEI-JU, and 陳薇如. "Perturbation Property and the Computation of Best Approximations in Hilbert Spaces." Thesis, 2005. http://ndltd.ncl.edu.tw/handle/5mg8p7.

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碩士<br>輔仁大學<br>數學系研究所<br>93<br>In a Hilbert space , a constrained best approximation problem is considered.Let be a closed convex set and be a finite collection of half-spaces. Under the assumption that not equal to empty set, the best approximation from to any belongs to is considered. Of the most notable, the strong conical hull intersection property (strong CHIP) was shown [5] to characterize the purturbation property . In particular, by defining , and , then the assumption becomes and the perturbation property can be written as . This is the one that we used for computati

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Banerjee, Ambar. "Probing Aromaticity in Intermediate and Transition States along with Non-Traditional Reaction Paths." Thesis, 2019. http://hdl.handle.net/10821/8225.

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For chemists, the tryst with aromaticity began with the dream and subsequent works by Kekule. Gradually with the advent of quantum chemistry, aromaticity was given a strong theoretical foundation, the Huckel's rule being the most prominent of them. Yet the problem of quantification of aromaticity remained unresolved. This problem was interfaced with the phenomenon of magnetically induced ring current and quantification of aromaticity was linked with NMR chemical shifts. Nuclear Independent Chemical Shift (NICS methods) and more recently Magnetically Induced ring Current density (MICD) have bee

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Ettenhuber, Christian [Verfasser]. "Computational approaches for metabolic flux analysis in 13C perturbation experiments / Christian Ettenhuber." 2005. http://d-nb.info/974209961/34.

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Sung, Cheng Yang, and 宋承陽. "Second and Third-order Perturbation Computations on Phonon Transport in Thermoelectric Materials and Parametric Analyses on the Figure of Merit." Thesis, 2016. http://ndltd.ncl.edu.tw/handle/11146777767522857437.

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碩士<br>國立清華大學<br>動力機械工程學系<br>104<br>As the economic develops, the production and usage of the energy has become an increasing important issue. Thermoelectric materials are one of the most promising energy material. At the same time, light and low dimension are the ways that technology develops nowadays. For thermoelectric materials, the reduction of the scale can also lead to higher conversion efficiency. We use computational quantum mechanics to simulate thermoelectric materials in nanoscale, and obtain their thermal and electrical properties, and then finally calculate the figure of merit to

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Hernández, Antonio. "In vivo dynamic function of lower extremity human biarticular muscles as measured by novel electrical stimulation protocols juxtaposed to computational perturbation studies /." 2009. http://www.library.wisc.edu/databases/connect/dissertations.html.

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Song, Wonsik. "High Fidelity Numerical Simulations and Diagnostics of Complex Reactive Systems." Diss., 2021. http://hdl.handle.net/10754/669072.

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To contribute to the design of next-generation high performance and low emission combustion devices, this study provides a series of high ﬁdelity numerical simulations of turbulent premixed combustion and autoignition with diﬀerent clean fuels. The ﬁrst part of the thesis consists of the direct numerical simulations (DNS) of the lean hydrogen-air turbulent premixed ﬂames at a wide range of Karlovitz number (Ka) conditions up to Ka = 1,126. Turbulence-chemistry interaction is discussed in terms of statistical analysis of the turbulent ﬂame speed and ﬂame structure. Global and local ﬂame speed a

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Xing, X. Q., Murali Damodaran, and Chung Piaw Teo. "Aerodynamic Shape Design of Transonic Airfoils Using Hybrid Optimization Techniques and CFD." 2003. http://hdl.handle.net/1721.1/3710.

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This paper will analyze the effects of using hybrid optimization methods for optimizing objective functions that are determined by computational fluid dynamics solvers for compressible viscous flow for optimal design of airfoils. Previous studies on this topic by the authors had examined the application of deterministic optimization methods and stochastic optimization methods such as Simulated Annealing and Simultaneous Perturbation Stochastic Analysis (SPSA). The studies indicated that SPSA method has a greater or equal efficiency as compared with SA method in reaching optimal airfoil designs

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Abdulla, Mohammed Shahid. "Simulation Based Algorithms For Markov Decision Process And Stochastic Optimization." Thesis, 2008. https://etd.iisc.ac.in/handle/2005/812.

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In Chapter 2, we propose several two-timescale simulation-based actor-critic algorithms for solution of infinite horizon Markov Decision Processes (MDPs) with finite state-space under the average cost criterion. On the slower timescale, all the algorithms perform a gradient search over corresponding policy spaces using two different Simultaneous Perturbation Stochastic Approximation (SPSA) gradient estimates. On the faster timescale, the differential cost function corresponding to a given stationary policy is updated and averaged for enhanced performance. A proof of convergence to a locally op

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Abdulla, Mohammed Shahid. "Simulation Based Algorithms For Markov Decision Process And Stochastic Optimization." Thesis, 2008. http://hdl.handle.net/2005/812.

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In Chapter 2, we propose several two-timescale simulation-based actor-critic algorithms for solution of infinite horizon Markov Decision Processes (MDPs) with finite state-space under the average cost criterion. On the slower timescale, all the algorithms perform a gradient search over corresponding policy spaces using two different Simultaneous Perturbation Stochastic Approximation (SPSA) gradient estimates. On the faster timescale, the differential cost function corresponding to a given stationary policy is updated and averaged for enhanced performance. A proof of convergence to a locally op

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Gregory, Kasimir Phennah. "A quantum chemical investigation of Hofmeister effects in non-aqueous solvents." Thesis, 2022. http://hdl.handle.net/1959.13/1460595.

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Research Doctorate - Doctor of Philosophy (PhD)<br>Specific ion effects (SIEs) encompass any phenomenon induced by ions that is dependent on the identity of the ions, and not just their charge or concentration. These occur in salts, electrolyte solutions, ionic liquids, acids and bases and have been known for over 130 years, from which the Hofmeister series originated. They are important in biology, nutrition, electrochemistry and various interfacial or geophysico-phenomena. It is perhaps harder to find a “real-world” system in which specific ion effects don’t occur, than systems where they do

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Ulerich, Rhys David. "Reducing turbulence- and transition-driven uncertainty in aerothermodynamic heating predictions for blunt-bodied reentry vehicles." Thesis, 2014. http://hdl.handle.net/2152/26886.

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Turbulent boundary layers approximating those found on the NASA Orion Multi-Purpose Crew Vehicle (MPCV) thermal protection system during atmospheric reentry from the International Space Station have been studied by direct numerical simulation, with the ultimate goal of reducing aerothermodynamic heating prediction uncertainty. Simulations were performed using a new, well-verified, openly available Fourier/B-spline pseudospectral code called Suzerain equipped with a ``slow growth'' spatiotemporal homogenization approximation recently developed by Topalian et al. A first study aimed to reduce tu

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