Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 37 for “"Pair Correlation"”.
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Rism Methodology and Its Application to Orientational Correlations and to Excess Electrons in Liquids
A theory is presented for the orientational pair correlation factor, g(,2), of a molecular liquid in the interaction site picture. It is based on the so-called proper integral equation theory of molecular fluids and leads to a cluster series expansion for g(,2). A topological reduction which …
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Impurities in a Bose-Einstein condensate using quantum Monte-Carlo methods: ground-state properties.
… the binding energy, the effective mass and the pair correlation functions of a impurity along the attractive and the repulsive polaron branch. In particular, at the unitary limit of the impurity-bosons interaction, we find that the binding energy is much larger than the chemical potential of the …
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Application of quantum Monte Carlo methods to homogeneous electron and electron-hole systems
… investigated in detail and accurate energies and pair correlation functions are obtained over densities $r_s = 0.5 – 20$ a.u. and the full range of spin-polarisation, allowing comparison with the Perdew-Zunger interpolation scheme used in local spin density approximation exchange-correlation …
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Distribution of some arithmetic sequences
In this thesis, we first study the correlations of some arithmetic sequences. We prove the existence of the limiting pair correlations of fractions with prime and power denominators, and give the explicit pair correlation density functions. Next, we study the higher level correlations of these …
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Projections and correlations in the fractional quantum Hall effect
… exotic quasiparticles; these kinds of strong correlations are a general feature of the system. One can argue that the quantum Hall effect shows the limits of reductionism. In this work we focus on trial wavefunctions as descriptions of the phenomenon. Although highly succesful in the past …
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Monte Carlo simulation of aqueous dilute solutions of polyhydric alcohols
… Lennard-Jones terms between all intermolecular pairs of sites. Intramolecular rotations in the solute are modeled by torsional potential energy functions taken from ethanol, 1-propanol and 2-propanol for C-O and C-C bond rotations. Quasi-component pair correlation functions were used to analyze …
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Boundary Value Problems Of Spaces Of Automorphic Forms
… parallel with the GL(2) case, the corresponding pair-correlation and triple-correlation results limit the fraction of on-the-line zeros that can appear in this fashion.
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Variational Theory of Hot Dense Matter
… based on realistic models of nuclear forces and pair correlation operators. The present approach uses microcanonical ensembles and the variational principle obeyed by the free energy. We show that the correlated states of the microcanonical ensemble at a given temperature T and density rho can be …
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Development and Assessment of Pair Natural Orbitals Coupled Cluster Quadratic Response Properties
… of reduced-scaling techniques, such as local pair natural orbitals (LPNOs), these advancements allow us to match experimental results and probe the fundamental behavior of complex systems. However, while significant progress has been made for ground-state energetics, such as reaction pathways …
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Methodology for Determining the Variance of the Taylor Factor: Application in Fe-3%Si
… opacity, since it depends only upon the 2-point pair correlation functions. The connection between the variance of the R-value and variance of the Taylor factor is considered. Although only a weak connection was found, it was observed that relatively small variations in the Taylor factor yield …
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Arithmetic Properties Related to Isogeny Criteria for Elliptic Curves and Drinfeld Modules
… hypothesis, Artin's holomorphy conjecture, and a pair correlation conjecture. Let Phi_1 and Phi_2 be Drinfeld modules of rank r at least two defined over a generic A-field K which have trivial endomorphism ring and are non-isogenous. We prove that the number of primes of K of degree x for which …
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Investigation of Distribution and Transport of CO2 in Polyimine/MCM-41 Hybrid System: Modeling and Simulation Approach
… CO2 distribution and movement through pair correlation and mean-square displacement analyses. The study is set to provide significant insights into the enhancement of CO2 capture within these systems and contribute to the development of new materials with improved capture performance. …
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Optimization of force fields for molecular dynamics
… is determined solely by KB information, or the pair correlation function, is not necessarily unique.
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Probing nonlocal correlations with ultralong-range Rydberg molecules
… there are relatively few ways to probe correlations in these systems at mesoscopic length scales. In this thesis we present a new technique for probing correlations in ultracold atomic gases using ultralong-range Rydberg molecules. We will present a description of the relevant …
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Multiscale Modeling of the Mechanical Behavior of Clay
… (PMF) for water-mediated interactions between pairs of primary clay particles using a free energy perturbation method. We compare results for two commonly occurring clay minerals, illite and Na-smectite, both with 2:1 sheet structures, and nanotubular imogolite (1:1). Illite particles exhibit a …
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Prediction and Anomaly Detection Techniques for Spatial Data
… removed. Finally, this research designs several Pair Correlation Function based methods to detect spatial categorical outliers for both single and multiple attribute data. Within them, Pair Correlation Ratio(PCR) is defined and estimated for each pair of categorical combinations based on their …
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Extended-Range Oscillations and the First Sharp Diffraction Peak in Amorphous Silicon: A Systematic Study
… on the real-space structure or atomic pair correlation function (PCF). Comparison of observed results with the experimental data shows that the FSDP is sensitive to the extended-range oscillations on real space structure.</p> <p>The RMS deviation and the percentage error calculated in …
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Correlations of sequences modulo one and statistics of geometrical objects associated to visible points
This thesis is divided into two major topics. In the first, we study the topic of distribution of sequences modulo one. In particular, we look at the spacing distributions between members of rational valued sequences modulo one. We come up with examples of many such sequences which behave as …
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Scaling and Correlation Functions to Map and Understand the Heterogeneity of the Productive Layer
… the solution is a two-step process based on the Pair Correlation Function (PCF) approximation method that takes into account the effect of scattering by considering the interactions between any two points of a heterogeneous medium. The amplitude of the correlations of fluctuations are estimated …
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Application of quantum Monte Carlo methods to excitonic and electronic systems
… then quantify the effects of uncertainty in the correlation length on estimated error bars, finding that the frequency of outliers is significantly increased for short runs. We then report QMC calculations of biexciton binding energies in bilayer systems. We have also calculated exciton-exciton …
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