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Showing 1 to 20 of 636 for “"ab initio"”.
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Giant Magnetoresistance - eine ab-initio Beschreibung
… Arbeit ist ein Beitrag zur Theorie des spinabhängigen Transports in magnetischen Vielfachschichten. Es wird erstmalig eine parameterfreie Beschreibung des Giant Magnetoresistance (GMR) vorgelegt, welche detaillierte Einsichten in die mikroskopischen Vorgänge gestattet. Die ab-initio …
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Ab initio Calculations of Optical Rotation
… cavity ringdown polarimetry data. When applicable, well-converged Gibbs free energy differences among confomers were determined using complete-basis-set extrapolations of CC energies in order to obtain Boltzmann-averaged specific rotations. The overall results indicate that the theoretical …
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Ab initio výpočty křivek rozpustnosti tuhých roztoků
Tato diplomová práce se zabývá teoretickým studiem fázové stability tuhých roztoků ve vybraných slitinách hliníku a stříbra. Ab initio výpočty byly provedeny s využitím projektovaných přidružených vln a teplotní závislosti termodynamických veličin byly získány pomocí fononových výpočtů. Pozornost …
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High-Throughput Ab Initio Phase Diagram Prediction
… by extending the philosophy of high-throughput ab initio random structure search (AIRSS). AIRSS is a successful technique for the prediction of crystalline and molecular structures, but in its principal form is restricted to structure prediction in the static lattice approximation. In order to …
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Ab-initio simulation of novel solid electrolytes
… electrolytes in use today. I report results of ab-initio calculations on a related system of materials, Nai0 MP 2SI 2 (M = Ge, Si, Sn), which are predicted to have similar properties to LGPS as candidates for electrolytes in Na-ion batteries. I also derive methods to estimate the error …
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Multiscale ab initio approaches to materials physics
This work presents new ab initio approaches to materials physics. We first introduce the multiscale approach to determination of thermal properties and changes in free energy. With this approach one can perform thermal averaging of ensembles of states with ab initio methods, thus enabling ab initio …
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Ab initio computational applications to complex biomolecular systems
… and DNA molecules ― have been studied using ab initio (first-principles) methods. By investigating the properties of water as the preliminary step, the hydrogen bond (HB) interactions, which play important roles in biomolecules, were better understood from the quantum mechanical viewpoint. …
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Ab initio approaches to nuclear structure and scattering
The use of the ab initio (from first principles) no core shell model (NCSM) has proven to be highly successful, especially in systematically solving low-energy bound state problems. While there are many advantages in using the NCSM, there are also major technical difficulties in applying it to …
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Ab Initio Nuclear Structure Calculations for Light Nuclei
… interaction JISP16. We obtain a set of observables, such as</p> <p>spectra, radii, multipole moments, transition probabilities, etc., and compare with experiment</p> <p>where available. We obtain underbinding by 0.5 MeV, 0.7 MeV, and 1.0 MeV for 6 Li, 7 Li, 8 Li</p> <p>respectively. Magnetic …
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Ab initio statistical mechanics of structural phase transitions
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Physics, 1987.
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Accelerating Catalyst Discovery via Ab Initio Machine Learning
In recent decades, machine learning techniques have received an explosion of interest in the domain of high-throughput materials discovery, which is largely attributed to the fastgrowing development of quantum-chemical methods and learning algorithms. Nevertheless, machine learning for catalysis is …
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AB-INITIO DYNAMICS IN STRONGLY INTERACTING MANY-BODY SYSTEMS
… by introducing a set of auxiliary “shadow” variables. SWFs can be interpreted as particular neural networks in which the shadow variables represent a layer of neurons having a specific connectivity. SWFs are especially attractive because they are related to the path integration formalism (a SWF …
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Ab Initio Computation of Radiative Properties of Monatomic Hydrogen
… computing high temperature gas emissivity and absorptivity from quantum mechanics principles is developed. The Schroedinger wave equation is cast as a discretized matrix eigenvalue problem which is solved using the ERAU parallel supercomputer. The numerical solutions for the wave functions are …
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AB initio studies of a pentacyclo-undecane cage lactam
Submitted in fulfilment of the requirements for the Degree of Master of Technology: Chemistry, Durban Institute of Technology, Durban, South Africa, 2003.
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Transport phenomena in metallic nanostructures: an ab initio approach
Im Rahmen der vorliegenden Arbeit werden ab initio Berechnungen des Restwiderstandes von metallischen Nanostrukturen vorgestellt. Die elektronische Struktur der idealen Systeme wird mit Hilfe einer Screened KKR Greenschen Funktionsmethode im Rahmen der Vielfachstreutheorie auf der Grundlage der …
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Ab initio modelling of photoinduced electron dynamics in nanostructures
… and shown to exhibit, e.g., strong optical absorption when compared to their bulk counterparts, with potential applications in photovoltaics for solar energy. The optical absorption in such materials may be further improved by decoration with metal nanoparticles (MNPs) due to a plasmonic …
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Ab initio modeling of hydrogen pipe diffusion in palladium
… is a model system, for which there exists an abundance of experimental data. Specifically, quasielastic neutron scattering (QENS) experiments, for the first time, directly measured hydrogen pipe diffusion. The diffusivities and energy barriers from ab initio simulations support these findings, …
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