Ariel J. Biller

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Hybrid functionals often exhibit a marked improvement over semi-local functionals in the description of the electronic structure of organic materials. Because short-range hybrid functionals, notably the Heyd-Scuseria-Ernzerhof (HSE) functional, can also describe the electronic structure of metals reasonably well, it is interesting to examine to which extent(More)
Electronic transport across n-Si-alkyl monolayer/Hg junctions is, at reverse and low forward bias, independent of alkyl chain length from 18 down to 1 or 2 carbons! This and further recent results indicate that electron transport is minority, rather than majority carrier dominated, occurs via generation and recombination, rather than (the earlier assumed)(More)
Basic scientific interest in using a semiconducting electrode in molecule-based electronics arises from the rich electrostatic landscape presented by semiconductor interfaces. Technological interest rests on the promise that combining existing semiconductor (primarily Si) electronics with (mostly organic) molecules will result in a whole that is larger than(More)
Metal-organic molecule-semiconductor junctions are controlled not only by the molecular properties, as in metal-organic molecule-metal junctions, but also by effects of the molecular dipole, the dipolar molecule-semiconductor link, and molecule-semiconductor charge transfer, and by the effects of all these on the semiconductor depletion layer (i.e., on the(More)
– To study the electron screening of nuclear reactions in metallic environments, angular distributions and thick target yields of the fusion reactions 2 H(d,p) 3 H and 2 H(d,n) 3 He have been measured on deuterons implanted in three different metal targets (Al, Zr and Ta) for beam energies ranging from 5 to 60 keV. The experimentally determined values of(More)
PARSEC is a massively parallel Density-Functional-Theory (DFT) code. Within the modernization effort towards the new Intel Knights Landing platform, we adapted the main computational kernel, represented as high-order finite-difference stencils, to use hybrid MPI and OpenMP* runtimes. We also employed MPI-3 non-blocking neighborhood collectives for the halo(More)
We investigate periodical oscillations in the conductance of suspended Au and Pt atomic chains during elongation under mechanical stress. Analysis of conductance and shot noise measurements reveals that the oscillations are mainly related to variations in a specific conduction channel as the chain undergoes transitions between zigzag and linear atomic(More)
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