Essays about: "Density Functional Theory"
Showing result 16 - 20 of 105 essays containing the words Density Functional Theory.
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16. Modelling Magnetism of hcp Iron under Earth’s Inner Core Conditions : Based on first-principle DFT calculations and Machine Learning
University essay from Linköpings universitet/Teoretisk FysikAbstract : The structure of Earth’s core remains largely a mystery. The solid inner core is believed to exist in extreme pressure and temperature conditions comparable to 300 GPa and 6000 K and consists mainly of iron, Fe. READ MORE
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17. Dendrite suppression during electrodeposition on lithium metal through molecular level design
University essay from KTH/KemiAbstract : Här undersöks en strategi som behandlar dendrittillväxt på en solid litiumanod i ett litiumbatteri. Med hjälp av täthetfunktionalsteori adsorberades fyra flytande kristaller på litiumytan vilket ledde till en gränsskiktsstabilisering. Denna stabilisering har i en tidigare rapport länkats till dendrittillväxt i en fasfältsmodell. READ MORE
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18. First principles DFT study of polyethylene insulation containing chemical impurities - implementing counterpoise correction
University essay from KTH/Tillämpad fysikAbstract : Density functional theory (DFT) calculations of polyethylene (PE) HVDC cable insulation have been performed for systems containing four different chemical impurities: acetophenone, cumene, $\alpha$-methyl styrene and $\alpha$-cumyl alcohol. Systems were generated by molecular dynamics (MD) equilibration at four different temperatures relevant for cable insulation applications: 277 K, 293 K, 343 K and 363 K. READ MORE
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19. A Density Functional Theory Study of Chemical Properties in Atoms and Simple Molecules : Numerical calculations for cylinder symmetrical molecules
University essay from Linnéuniversitetet/Institutionen för fysik och elektroteknik (IFE)Abstract : The aim of this study is to study the ground-state of various elements including Hydrogen molecules and Heliumatoms using a self written Density Functional Theory code. We limit ourselves to simple linear moleculesusing cylindrical symmetry, for which the computational difficulty is manageable and appropriate for anundergraduate thesis. READ MORE
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20. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling
University essay from Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)Abstract : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). READ MORE
