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.
Results
Showing 1 to 20 of 37 for “"Finite Size Effects"”.
-
Electron-ion correlation and finite-size effects in quantum Monte Carlo simulations
… thesis, we explore different ways to include the effects of dynamic ions and tackle challenges that arise in the process. We benchmarked the diffusion Monte Carlo (DMC) method on electron-ion simulations consisting of small atoms and molecules. We found the method to be nearly exact once …
-
Finite size effects in the thermodynamics of the free scalar field and the interacting SU(3) plasma
… are away from the thermodynamic limit, i.e., at finite volume. In the first part of the thesis, we study the thermodynamic properties of the free scalar field in a variety of finite-size geometries (the cube, the cuboid and the parallel-plates geometries) when the field is subjected to Dirichlet …
-
Correlation Lengths and Times in Copper Manganese Spin Glasses From Simulation and Experiment
… field-dependent aging and measurements of finite-size effects are used to study correlation lengths and times of Cu1-xMn x spin glasses. Several results are found: a single model inspired by the Parisi solution explains both the experimentally observed aging and equilibrium fluctuation …
-
Correlation lengths and times in CuMn spin glasses from simulation and experiment
… field-dependent aging and measurements of finite-size effects are used to study correlation lengths and times of Cul-xMnx spin glasses. Several results are found: a single model inspired by the Parisi solution explains both the experimentally observed aging and equilibrium fluctuation …
-
Quantum Monte Carlo: Applications of the Twist -Averaged Boundary Conditions and the Calculation of Forces
… of QMC to extended systems subjects to finite size effects because the simulation is often done with a small system in a super cell geometry. Periodic boundary condition is commonly used in such a setup which leads to large and fluctuating finite size error. Twist-averaged boundary …
-
Quantum Monte Carlo: Applications of the Twist-averaged Boundary Conditions and the Calculation of Forces
… of QMC to extended systems subjects to finite size effects because the simulation is often done with a small system in a super cell geometry. Periodic boundary condition is commonly used in such a setup which leads to large and fluctuating finite size error. Twist-averaged boundary …
-
Linear-Scaling Density Functional Theory and Theoretical Electron Energy Loss Spectroscopy Investigations of Surfaces and Defects in Nanomaterials
… calculations on large cells to address elastic finite size effects and employing a correction scheme to remove electrostatic finite size effects. Finally, the properties of an extended grain boundaries defect in GaAs were investigated, focussing on properties relevant for optoelectronics.
-
Exploiting polar interfaces for photocatalytic water splitting: application to the anatase-cuprous oxide heterojunction
… the properties of polar interfaces coupled with finite size effects. By tuning the properties of a polar heterojunction, it may be possible to realize tailored surface chemistries that are optimized for oxidation and/or reduction. To demonstrate this concept, we computationally explore the …
-
Feedback Control Theory in Stochastic Dynamical Systems
… For classical model, I perform a study on finite-size effects at the phase transition in the Nagel-Schreckenberg traffic model as an example of non-equilibrium many body stochastic dynamical system. For quantum mechanical model, I introduce an optimal measurement-based feedback control …
-
Monte Carlo computer simulation of sub-critical Lennard-Jones particles
… of gyration, R g, as a function of cluster size determines the fractal dimension, D f of the non-percolating and clusters above and below the percolation threshold density. Finite size effects are briefly studied and presented for a few of points.
-
STRUCTURE-BASED APPROACHES TO DATA-DRIVEN PROTEIN FOLDING, AGGREGATION, AND SELF-ASSEMBLY
… a limitation of most approaches due to system size and sampling limitations. This work presents the development and application of the multi-eGO model, a data-driven, hybrid structure-based approach designed to overcome these barriers. By combining an informative prior with high-resolution …
-
Fabrication and characterisation of bismuth nanowires
… L-point of the Brillouin zone caused by quantum-size effects, or to a blueshift of the plasma frequency produced by surface defects acting as dopants. In addition, electrical resistance of single bismuth nanowires, embdedded in the template, has been measured as a function of both wire …
-
The Interplay of Spin, Charge, and Heat: From Metal/Insulator Heterostructures to Perovskite Bilayers
… Cr that may be a consequence of strain in Cr and finite size effects. We continue to examine LSSE in thermallyevaporated Cr, but now under a temperature dependent study. The results reveal an enhancement in the evaporated Cr below 200 K, where the Cr thin film transitions from a mixed SDW …
-
Population boundaries and gravitational-wave templates for evolving white dwarf binaries
… we build an evolutionary model that includes finite-size effects such as the spin of the stars and tidal and rotational distortions. In two cases, we compare our model evolution with three-dimensional hydrodynamical models of mass-transferring binaries to demonstrate the accuracy of our …
-
Induced-charge electrokinetics at large voltages
… help not only in exploiting poorly understood effects favorably, but also in building more efficient microfluidics devices. The goal of this thesis is to explore possible mechanisms and modifications of the current theory that would enable us to interpret the experimental data. The following is …
-
The Effects of Molecular Structure and Design on the Plasticizer Performance Through Coarse-Grained Molecular Simulation
… particles as a bead and connects them via a finite spring – is used to explore the impact of plasticizer size throughout the polymer system. The interaction characteristics of the plasticizer is explored by representing the plasticizer molecules as a single bead of varying size. This gives …
-
Random growth of interfaces: Statistical analysis of single columns and detection of critical events.
… deposition is remarkably good, in spite of the finite size effects affecting this model. The second part of the paper deals with the efficiency of the diffusion entropy analysis (DEA) when applied to the studies of stromatolites. In this case it is shown that this tool can be confidently used …
-
An Exploration of Quantum Critical Phenomena in One-Dimensional Lattice Systems: Geometric Frustration & Quantum Fluctuations
… explored, enhancing our knowledge of the quantum effects.<br/><br/>We will examine the features of quantum phase transitions within spin chains, where our focus will be on the use of entanglement measures, and we will explore an extension of the standard Bose-Hubbard model on a one-dimensional …
-
Establishing Faithful Simulation of Polar Surfaces in Contact with the Aqueous Phase
… polar surfaces. Firstly, we address certain finite-size effects by using finite field Hamiltonians developed by Stengel, Spaldin and Vanderbilt and recently introduced to MD. We show that for the simple model of a sodium chloride (111) slab, treated with a forcefield, an electrolyte can …
Page 1 of 2