La idea principal de esta tesis es describir en forma compacta los principios físicos involucrados en el cálculo de propiedades termodinámicas, por ejemplo la energía libre, en sistemas cuánticos a través del formalismo de las integrales de camino de Feynman aplicado a la Dinámica Molecular Ab Initio. Un método ampliamente usado en el estudio de propiedades electrónicas de sistemas condensados. Para este fin esta tesis consiste de cuatro capítulos: El primero trata los fundamentos de la dinámica molecular ab initio. La cual yace sobre la aproximación adiabática de Born-Oppenheimer. Se presenta la Teoría del Funcional de la Densidad como uno de los métodos optimizados para el cálculo de las fuerzas (de carácter electrónico) sobre los núcleos atómicos en el estado fundamental (T = 0). El segundo discute el formalismo de integrales de camino de Feynman. El cual abre la posibilidad de incluir efectos cuánticos a temperatura finita (T > 0). Se describe el isomorfismo clásico de la función de partición cuántica a través de las integrales de camino. Por último, discutimos la implementacion numérica de este formalismo y sus limitaciones. El tercero trata una de las limitaciones de la dinámica molecular ab initio: los llamados eventos raros. Se muestra como un tratamiento clásico del problema con ayuda de las integrales de camino consigue mejorar el muestreo de eventos y asi facilita el cálculo de la energía libre entre estados (meta)estables. En el cuarto se aplica el formalismo descrito en el capítulo anterior para la reconstrucción cuántica de la energía libre en el caso de la tranferencia de un protón en una molécula de malonaldehido. Por último, presentamos las conclusiones de esta tesis.

Kaiserslautern, Techn. Univ., Diss., 2004. / Computerdatei im Fernzugriff.

Kaiserslautern, Techn. Universiẗat, Diss., 2004.

No description available.

Ribosomal RNA genes (rDNA) exist in yeast both as a single chromosomal array of tandemly repeated units and as extrachromosomal units named 3um plasmids, although the relationship between these two forms is unclear. Inheritance of rDNA was studied using two systems. The first used a naturally occuring rDNA restriction enzyme polymorphism between two strains to distinguish between their rDNA arrays, and the second involved cloning a tRNA suppressor gene into rDNA to label individual rDNA units. An added interest to the study of the inheritance of rDNA in yeast was the possible association between it and the inheritance of the Psi factor, an enigmatic type of nonsense suppressor in yeast which shows extra-chromosomal inheritance. In a cross heterozygous for the rDNA polymorphism and the psi factor, tetrad analysis suggested that the psi factor had segregated 4:0. The majority of the rDNA units segregated in a 2:2 fashion, which suggested that reciprocal recombination in the rDNA of psi⁺ diploids is heavily suppressed as was previously shown for psi^- diploids. A heterologous plasmid containing the tRNA suppressor gene was constructed and transformed into haploid and diploid hosts. A series of transformants was obtained and physical and genetic analysis suggested that they contained tRNA suppressor gene(s) integrated into their rDNA. In a cross heterozygous for rDNA-tRNA gene insert(s), 6% of the tetrads dissected showed a meiotic segregation of the suppressed phenotype which could most probably be accounted for by inter-chromosomal gene conversion. This observation could be interpreted in two ways. Firstly, recombination intermediates between rDNA on homologues may occur in meiosis, but they are mostly resolved as gene conversions without reciprocal cross-over. Alternatively, gene conversion tracts in rDNA are rare but very long so that the tRNA gene insert was always included in the event. 3um rDNA plasmids containing the tRNA gene marker were not detected in any of the transformants analysed. An extensive quantitative analysis of the rate of reversion of the suppressed phenotype amongst these transformants identified a particulary unstable transformant group. It was proposed that the mechanism of reversion was loss of the tRNA gene insert by unequal sisterstrand exchange, and the mechanism was shown to be independent of the recombination/repair genes RAD1, RAD52, and RAD51. A genetic analysis of stability suggested that there may have been at least two loci segregating in the host strains with additive effects on stability.

Dissertação (mestrado)—Universidade de Brasília, Instituto de Química, Programa de Pós-Graduação em Química, 2018. / Submitted by Raquel Viana (raquelviana@bce.unb.br) on 2018-09-03T21:07:32Z No. of bitstreams: 1 2018_RafaelTavaresdeSá.pdf: 42894167 bytes, checksum: 360b93159de0f9dc0a60ebab7c9c0e4d (MD5) / Approved for entry into archive by Raquel Viana (raquelviana@bce.unb.br) on 2018-09-06T21:39:34Z (GMT) No. of bitstreams: 1 2018_RafaelTavaresdeSá.pdf: 42894167 bytes, checksum: 360b93159de0f9dc0a60ebab7c9c0e4d (MD5) / Made available in DSpace on 2018-09-06T21:39:34Z (GMT). No. of bitstreams: 1 2018_RafaelTavaresdeSá.pdf: 42894167 bytes, checksum: 360b93159de0f9dc0a60ebab7c9c0e4d (MD5) Previous issue date: 2018-09-03 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES). / Neste trabalho é apresentado uma extensão do artigo publicado por Cheng (1972) para estudar casos em que a Lagrangeana do sistema possua também um termo relativo à energia potencial, que se apresente como uma função além do espaço de configurações também da velocidade. Através do método de quantização de integrais de trajetórias proposto por Feynman (1948) é obtido uma aproximação para a equação de Schrödinger que difere da usual, como já reportado também por DeWitt (1957) e Santamato (1984) porque além de apresentar um termo adicional proporcional à curvatura do espaço ou devido a restrições impostas ao sistema relacionadas à energia cinética, há outros correspondentes ao potencial. Uma aproximação da equação de Schrödinger obtida é aplicada a um sistema que tenha energia potencial dependente da velocidade por possuir um momento magnético. / The present work presents an extension for the paper proposed by Cheng (1972) to study cases in which the Lagrangean of the system has also a term related to the potential energy that is expressed as a function of the configuration space and also velocity. Through Feynman’s path integral quantization method (1948) we obtain an approximation for the Schrödinger equation that differs from the usual one as previously reported also by DeWitt (1957) and Santamato (1884) for besides having an additional term being proportional to the curvature of the coordinate space or due to the constraints imposed to the system related to the kinetic energy, it has now others corresponding to the potential. An approximation of the Schrödinger equation obtained is applied to a system that depends upon velocity due to the presence of a magnetic moment.

Orientador: Alfredo Takashi Suzuki / Banca: Ademir Eugênio de Santana / Banca: Edmundo Capelas de Oliveira / Banca: Antônio José Accioly / Banca: Juan Carlos Montero Garcia / Resumo: Usando a técnica conhecida como método de integração em dimensão negativa (NDIM), calculamos as funções de 2 e 3-pontos em 1-loop e analisamos seus casos particulares de maior interesse físico. Generalizamos esta aplicação do método para o caso de n-pontos em 1-loop, obtendo uma fórmula geral dada em termos de uma função hipergeométrica generalizada. Mostramos também que esta fórmula geral pode ser obtida pela parametrização de Feynman o que aponta para uma equivalência entre estas duas abordagens bem como com o análogo via representação de Mellin-Barnes. A integral escalar associada ao diagrama "2-loop mater" foi calculada usando a decomposição de integração por partes seguida do NDIM. A integral escalar não massiva em 2-loop com n-inserções de auto-energia também foi calculada. / Abstracts: Employing the technique Known as Negative Dimensional Integration Method (NDIM), we calculate he two- and three-point functions at one loop level and analyse their particular caes of greatest physical interest. We generalize this to the case of n-point functions at one loop, obtaining a general formula given in terms of a generalized hypergeometric function. We also show that this general formula can be obtained via Feynman parametrization showing that there is an equivalence between the two approaches as well as with the analogous method via Mellin-Barnes representation. The scalar integral associated with the two-loop master diagram is calculated using partial integration followed by NDIM, and massless scalar integral at two loops with n self-energy insertions is also calculated using NDIM. / Doutor

by Lee Siu-keung. / Parallel title in Chinese. / Thesis (M.Phil.)--Chinese University of Hong Kong, 1992. / Includes bibliographical references (leaves 162-164). / Chapter Chapter 1 --- Introduction --- p.5 / Chapter Chapter 2 --- Path Integrals / Chapter 2.1 --- Path´ؤIntegral Approach to Quantum Mechanics --- p.8 / Chapter 2.2 --- Path´ؤIntegral Approach to Statistical Mechanics --- p.14 / Chapter 2.3 --- Variational Principle --- p.18 / Chapter 2.4 --- "Variational Method Proposed by Giachetti and Tognetti, and by Feynman and Kleinert" / Chapter 2.4.1 --- Effective Classical Partition Function --- p.24 / Chapter 2.4.2 --- Particle Distribution Function From Effective Classical Potential --- p.34 / Chapter Chapter 3 --- Systematic Perturbation Corrections to the Variational Approximation Proposed in Section2.4 / Chapter 3.1 --- Formalism / Chapter 3.1.1 --- Free Energy --- p.38 / Chapter 3.1.2 --- Particle Distribution Function --- p.49 / Chapter 3.2 --- Second Order Correction to Free Energy --- p.53 / Chapter 3.3 --- First Order Correction to Particle Distribution Function --- p.60 / Chapter Chapter 4 --- Examples and Results / Chapter 4.1 --- Quartic Anharmonic Oscillator / Chapter 4.1.1 --- "Free Energy, Internal Energy and Specific Heat" --- p.69 / Chapter 4.1.2 --- Particle Distribution Function --- p.87 / Chapter 4.2 --- Symmetric Double-well Potential / Chapter 4.2.1 --- "Free Energy, Internal Energy and Specific Heat" --- p.88 / Chapter 4.2.2 --- Particle Distribution Function --- p.106 / Chapter 4.3 --- Quartic-cubic Anharmonic Potential / Chapter 4.3.1 --- Free Energy --- p.108 / Chapter 4.3.2 --- Particle Distribution Function --- p.115 / Chapter Chapter 5 --- Application to the One-dimensional Ginzburg-Landau Model / Chapter 5.1 --- Introduction --- p.120 / Chapter 5.2 --- Exact Partition Function and Free Energy Per Unit Length --- p.123 / Chapter 5.3 --- Zeroth Order Approximation to Free Energy Per Unit Length --- p.126 / Chapter 5.4 --- Exact Specific Heat --- p.133 / Chapter 5.5 --- Zeroth Order Approximation to Specific Heat --- p.139 / Chapter Chapter 6 --- Conclusion --- p.141 / Chapter Appendix I --- Functional Calculus - Differentiation --- p.145 / Chapter Appendix II --- Evaluation of Feynman Propagator Δf(τ) --- p.147 / Chapter Appendix III --- Vanishing of the First Order Correction-βf1 --- p.150 / Chapter Appendix IV --- Numerical Method for the Energy Eigenvalues and Eigenfunctions of the One-dimensional Schroedinger Equation with ax2 + bx4 Potential --- p.153 / Chapter Appendix V --- Numerical Integrations with imaginary Ω --- p.158 / References --- p.162 / Figures --- p.165

Starting from a mathematical basis where one analyses and developing different techniques in how to solve and represent different kinds of integrals with diagrams. Representing the integrals as n-valent vertices and introducing propagators is a great tool that helps with the book-keeping of the solutions and will sometimes do the calculations redundant. The symmetries of diagrams are analysed and how one extracts the symmetry factors from looking at a diagram by using some fairly simple combinatorics and cleverness. Introducing the probability amplitude and do some analysis of the path integral formulation is the step into physics. Discussing experiments as the double-slit experiment and deriving the Schrödinger equation from the generating functional. Looking at diagrams in Quantum Mechanics and Quantum Field Theory will explore the use of the crucial understanding of our generators for the diagrams. This thesis makes use of the so called generating functional almost throughout and to connect the first discussed mathematics to real physical theories is the aim.

Dissertation--Philosophischen Fakultät I (Philosophie und Kunstwissenschaten)--Regensburg--Universität Regensburg. / Bibliogr. p. 223-238.