52 research outputs found
Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits
We present density functional theory calculations of phosphorus dopants in
bulk silicon and of several properties relating to their use as spin qubits for
quantum computation. Rather than a mixed pseudopotential or a Heitler-London
approach, we have used an explicit treatment for the phosphorus donor and
examined the detailed electronic structure of the system as a function of the
isotropic doping fraction, including lattice relaxation due to the presence of
the impurity. Doping electron densities and spin densities are examined in
order to study the properties of the dopant electron as a function of the
isotropic doping fraction. Doping potentials are also calculated for use in
calculations of the scattering cross-sections of the phosphorus dopants, which
are important in the understanding of electrically detected magnetic resonance
experiments. We find that the electron density around the dopant leads to
non-spherical features in the doping potentials, such as trigonal lobes in the
(001) plane at energy scales of +12 eV near the nucleus and of -700 meV
extending away from the dopants. These features are generally neglected in
effective mass theory and will affect the coupling between the donor electron
and the phosphorus nucleus. Our density functional calculations reveal detail
in the densities and potentials of the dopants which are not evident in
calculations that do not include explicit treatment of the phosphorus donor
atom and relaxation of the crystal lattice. These details can also be used to
parameterize tight-binding models for simulation of large-scale devices.Comment: 22 pages, 8 figure
Structure and energetics of helium adsorption on nanosurfaces
The ground and excited state properties of small helium clusters, 4He_N,
containing nanoscale (~3-10 Angstroms) planar aromatic molecules have been
studied with quantum Monte Carlo methods. Ground state structures and energies
are obtained from importance-sampled, rigid-body diffusion Monte Carlo. Excited
state energies due to helium vibrational motion are evaluated using the
projection operator, imaginary time spectral evolution technique. We examine
the adsorption of N helium atoms (N less than or equal to 24) on a series of
planar aromatic molecules (benzene, naphthalene, anthracene, tetracene,
phthalocyanine). The first layer of helium atoms is well-localized on the
molecule surface, and we find well-defined localized excitations due to
in-plane vibrational motion of helium on the molecule surface. We discuss the
implications of these confined excitations for the molecule spectroscopy.Comment: 6 pages, 2 figures, QFS 2003 Symposium, submitted to J. Low Temp.
Phy
Theoretical and experimental investigation of the equation of state of boron plasmas
We report a theoretical equation of state (EOS) table for boron across a wide
range of temperatures (5.110-5.210 K) and densities
(0.25-49 g/cm), and experimental shock Hugoniot data at unprecedented high
pressures (5608118 GPa). The calculations are performed with full,
first-principles methods combining path integral Monte Carlo (PIMC) at high
temperatures and density functional theory molecular dynamics (DFT-MD) methods
at lower temperatures. PIMC and DFT-MD cross-validate each other by providing
coherent EOS (difference 1.5 Hartree/boron in energy and 5% in pressure)
at 5.110 K. The Hugoniot measurement is conducted at the National
Ignition Facility using a planar shock platform. The pressure-density relation
found in our shock experiment is on top of the shock Hugoniot profile predicted
with our first-principles EOS and a semi-empirical EOS table (LEOS 50). We
investigate the self diffusivity and the effect of thermal and pressure-driven
ionization on the EOS and shock compression behavior in high pressure and
temperature conditions We study the performance sensitivity of a polar
direct-drive exploding pusher platform to pressure variations based on
comparison of the first-principles calculations with LEOS 50 via 1D
hydrodynamic simulations. The results are valuable for future theoretical and
experimental studies and engineering design in high energy density research.
(LLNL-JRNL-748227)Comment: 12 pages, 9 figures, 2 table
The Impact of Patient Navigation on the Delivery of Diagnostic Breast Cancer Care in the National Patient Navigation Research Program: A Prospective Meta-Analysis.
Patient navigation is emerging as a standard in breast cancer care delivery, yet multi-site data on the impact of navigation at reducing delays along the continuum of care are lacking. The purpose of this study was to determine the effect of navigation on reaching diagnostic resolution at specific time points after an abnormal breast cancer screening test among a national sample. A prospective meta-analysis estimated the adjusted odds of achieving timely diagnostic resolution at 60, 180, and 365 days. Exploratory analyses were conducted on the pooled sample to identify which groups had the most benefit from navigation. Clinics from six medical centers serving vulnerable populations participated in the Patient Navigation Research Program. Women with an abnormal breast cancer screening test between 2007 and 2009 were included and received the patient navigation intervention or usual care. Patient navigators worked with patients and their care providers to address patient-specific barriers to care to prevent delays in diagnosis. A total of 4675 participants included predominantly racial/ethnic minorities (74 %) with public insurance (40 %) or no insurance (31 %). At 60 days and 180 days, there was no statistically significant effect of navigation on achieving timely diagnostic care, but a benefit of navigation was seen at 365 days (aOR 2.12, CI 1.36-3.29). We found an equal benefit of navigation across all groups, regardless of race/ethnicity, language, insurance status, and type of screening abnormality. Patient navigation resulted in more timely diagnostic resolution at 365 days among a diverse group of minority, low-income women with breast cancer screening abnormalities. Trial registrations clinicaltrials.gov Identifiers: NCT00613275, NCT00496678, NCT00375024, NCT01569672
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