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Showing 1 to 3 of 3 for “"First Principles Theory"”.
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First principles theory of organic molecules on metal surfaces : formate, 3-thiophene-carboxylate and glycinate on Cu(110)
… Processes) that is based on density functional theory, pseudopotential and supercell approaches. In order to accurately describe the molecule-metal surface interaction we have implemented the generalized gradient approximation (GGA) for the exchange- correlation functional in the …
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Real-Time Dynamics of Electrons and Phonons from First Principles
… scatterings are explicitly computed from first principles without empirical parameters. The methodology is applied to photoexcited transition metal dichalcogenides, where the relaxation of these nonequilibrium states is shown to occur over hundreds of femtoseconds to several picoseconds …
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Optical characterization of complex mechanical and thermal transport properties
… arsenide superlattices, and also provided the first direct observation of the initial crossover from diffusive to ballistic thermal transport in single crystal silicon and gallium arsenide at room temperature. Recent first-principles calculations of the thermal conductivity accumulation as a …