Search results for "tiheys"

Spatial and temporal variation in larval density of coregonids and their consequences for population size estimation in Finnish lake

2011

Real-space quantum transport in two-dimensional nanostructures in magnetic fields

2013

Perspectives on variation in species richness : area, energy and habitat heterogeneity

2011

Relation of physical activity and sex steroid hormones to total body bone area and mass in premenarcheal girls

2003

Uncertainty analysis and symmetry restoration in nuclear self-consistent methods

2015

This thesis contains two articles, in the following denoted by I and II, and an introduction to them. In Chapter 1, I present the theoretical models of nuclear structure. In Chapter 2, I introduce the basic ideas about the density functional theory (DFT) and self-consistent mean-field (SCMF) calculations. In Chapter 3, I give the formulae for the uncertainty propagation, which is the error analysis method used in article I. As a proper tool to survey the predictive power of theoretical models, the error analysis now has become more and more widely used. By analyzing the propagation of uncertainties, one tries to find out the e ectiveness of the calculation with a given parameter set obtaine…

Gauge theory phase diagrams from holography

2014

Grand Canonical Rate Theory for Electrochemical and Electrocatalytic Systems I : General Formulation and Proton-coupled Electron Transfer Reactions

2020

Electrochemical interfaces present a serious challenge for atomistic modelling. Electrochemical thermodynamics are naturally addressed within the grand canonical ensemble (GCE) but the lack of a fixed potential rate theory impedes fundamental understanding and computation of electrochemical rate constants. Herein, a generally valid electrochemical rate theory is developed by extending equilibrium canonical rate theory to the GCE. The extension provides a rigorous framework for addressing classical reactions, nuclear tunneling and other quantum effects, non-adiabaticity etc. from a single unified theoretical framework. The rate expressions can be parametrized directly with self-consistent GC…

Electronic structure and elasticity of two-dimensional metals of group 10 : A DFT study

2023

The discovery of two-dimensional (2D) iron monolayer in graphene pores stimulated experimental and computational material scientists to investigate low-dimensional elemental metals. There have been many advances in their synthesis, stability, and properties in the last few years. Inspired by these advancements, we investigated the electronic structure and elasticity of free-standing monolayers of group 10 elemental metals, viz. Ni, Pd, and Pt. Using density-functional theory (DFT), we explored the energetic, geometric, electronic, and elastic properties of hexagonal, honeycomb, and square lattice structures of each element, in both planar and buckled forms. Among planar configurations, the …

Support work function as a descriptor and predictor for the charge and morphology of deposited Au nanoparticles

2020

We show, using density functional theory calculations, that the charge, magnetic moment, and morphology of deposited Au nanoclusters can be tuned widely by doping the oxide support with aliovalent cations and anions. As model systems, we have considered Aun (n = 1, 2, or 20) deposited on doped MgO and MgO/Mo supports. The supports have been substitutionally doped with varying concentrations θ of F, Al, N, Na, or Li. At θ = 2.78%, by varying the dopant species, we are able to tune the charge of the Au monomer between −0.84e and +0.21e, the Au dimer between −0.87e and −0.16e, and, most interestingly, Au20 between −3.97e and +0.49e. These ranges can be further extended by varying θ. These chan…

Shell evolution above Z,N=50 within Skyrme density functional theory: The impact of deformation and tensor interactions

2017

Background: Recent years have seen considerable effort in associating the shell evolution (SE) for a chain of isotones or isotopes with the underlying nuclear interactions. In particular, it has been fairly well established that the tensor part of the Skyrme interaction is indispensable for understanding certain SE above Z,N = 50 shell closures, as a function of nucleon numbers. Purpose: The purpose of the present work is twofold: (1) to study the effect of deformation due to blocking on the SE above Z,N = 50 shell closures and (2) to examine the optimal parametrizations in the tensor part which gives a proper description of the SE above Z,N = 50 shell closures. Methods: I use the Skyrme-Ha…