804 research outputs found

    The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study

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    Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) surface. Together with the symmetric dimer model of the surface suggested by quantum chemistry calculations on small clusters, these findings question our general understanding of electronic correlations at surfaces and its proper description within density functional theory. We present quantum Monte Carlo calculations on large cluster models of the symmetric and buckled surface, and conclude that buckling remains energetically more favorable even when the present-day best treatment of electronic correlation is employed.Comment: 5 pages, Revtex, 10 figure

    Improvements to the APBS biomolecular solvation software suite

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    The Adaptive Poisson-Boltzmann Solver (APBS) software was developed to solve the equations of continuum electrostatics for large biomolecular assemblages that has provided impact in the study of a broad range of chemical, biological, and biomedical applications. APBS addresses three key technology challenges for understanding solvation and electrostatics in biomedical applications: accurate and efficient models for biomolecular solvation and electrostatics, robust and scalable software for applying those theories to biomolecular systems, and mechanisms for sharing and analyzing biomolecular electrostatics data in the scientific community. To address new research applications and advancing computational capabilities, we have continually updated APBS and its suite of accompanying software since its release in 2001. In this manuscript, we discuss the models and capabilities that have recently been implemented within the APBS software package including: a Poisson-Boltzmann analytical and a semi-analytical solver, an optimized boundary element solver, a geometry-based geometric flow solvation model, a graph theory based algorithm for determining pKaK_a values, and an improved web-based visualization tool for viewing electrostatics

    Observations of Microwave Continuum Emission from Air Shower Plasmas

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    We investigate a possible new technique for microwave measurements of ultra-high energy cosmic ray (UHECR) extensive air showers which relies on detection of expected continuum radiation in the microwave range, caused by free-electron collisions with neutrals in the tenuous plasma left after the passage of the shower. We performed an initial experiment at the AWA (Argonne Wakefield Accelerator) laboratory in 2003 and measured broadband microwave emission from air ionized via high energy electrons and photons. A follow-up experiment at SLAC (Stanford Linear Accelerator Center) in summer of 2004 confirmed the major features of the previous AWA observations with better precision and made additional measurements relevant to the calorimetric capabilities of the method. Prompted by these results we built a prototype detector using satellite television technology, and have made measurements indicating possible detection of cosmic ray extensive air showers. The method, if confirmed by experiments now in progress, could provide a high-duty cycle complement to current nitrogen fluorescence observations of UHECR, which are limited to dark, clear nights. By contrast, decimeter microwave observations can be made both night and day, in clear or cloudy weather, or even in the presence of moderate precipitation.Comment: 15 pages, 13 figure
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