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Showing 1 to 6 of 6 for “"Hartree-Fock approximation"”.
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Oxidation states of copper on the (001) magnesium oxide surface, and the adsorption of hydrogen, oxygen and carbon monoxide atop copper on the (001) magnesium oxide surface (an ab-initio cluster calculation in the Hartree-Fock approximation)
… (S-atoms-plus-charge-array) calculation in the Hartree-Fock approximation, for two cases: (i) Cu above a surface oxygen, and (ii) Cu in a surface Mg-vacancy. Cu binds slightly atop oxygen with a bind~ng energy comparable to room temperature. Above a Mg-vacancy it binds strongly with binding …
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ΜΕΛΕΤΗ ΤΟΥ ΜΟΝΤΕΛΛΟΥ HUBBARD ΓΙΑ ΕΛΚΤΙΚΑ ΔΥΝΑΜΙΚΑ ΜΕΤΑΞΥ ΤΩΝ ΗΛΕΚΤΡΟΝΙΩΝ
… THE PERIODIC ONE- BODY SELF CONSISTENT STATIC APPROXIMATION. OUR RESULTS ARE IN GOOD AGREEMENT WITH THE EXISTENT MANY-BODY RESULTS, FOR NUMBER OF ELECTRONS PER LATTICE SITE, TAKING ALL VALUES FROM 0 TO 2. WEFIND AN ENERGY GAP AT THE FERMI LEVEL AND A LOWER ENERGY THAN THAT OBTAINED BYTHE USUAL …
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Advanced electronic structure theory: from molecules to crystals
… angewandt. Als Ausgangsbasis dient hierzu die Hartree-Fock Approximation in Verbindung mit Wannier-Orbitalen. Darauf aufbauend studiere ich zunächst in Teil I der Abhandlung den Grundzustand der wasserstoffbrückengebundenen Fluorwasserstoff und Chlorwasserstoff zick-zack Ketten und analysiere …
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The Effect Of Stationary UV Excitation On The Optical Behavior Of Electrochemically Self-Assembled Semiconductor Nanowires
… of the semiconductors derived within the Hartree-Fock approximation, and theoretically model the UV excitation effect on the quantum wires. The solutions which consider the effects of screening, Coulomb interaction between the carriers and many body effects on excitons are generated for a …
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Phases of bosons in optical lattices and coupled to artificial gauge fields
… interacting bosons in an optical lattice using Hartree Fock approximation. We apply this scheme to quantify the effects of inter-atomic interactions on the properties of bosons in an optical lattice, as exhibited in the comparison between observables of non-interacting and interacting systems, …
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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.