3,980 research outputs found
Barriers to participation, voter sophistication and candidate spending choices in US senate elections
Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion and Selected Inversion
We describe how to apply the recently developed pole expansion and selected
inversion (PEXSI) technique to Kohn-Sham density function theory (DFT)
electronic structure calculations that are based on atomic orbital
discretization. We give analytic expressions for evaluating the charge density,
the total energy, the Helmholtz free energy and the atomic forces (including
both the Hellman-Feynman force and the Pulay force) without using the
eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to
update the chemical potential without using Kohn-Sham eigenvalues. The
advantage of using PEXSI is that it has a much lower computational complexity
than that associated with the matrix diagonalization procedure. We demonstrate
the performance gain by comparing the timing of PEXSI with that of
diagonalization on insulating and metallic nanotubes. For these quasi-1D
systems, the complexity of PEXSI is linear with respect to the number of atoms.
This linear scaling can be observed in our computational experiments when the
number of atoms in a nanotube is larger than a few hundreds. Both the wall
clock time and the memory requirement of PEXSI is modest. This makes it even
possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes with a
sequential implementation of the selected inversion algorithm. We also perform
an accurate geometry optimization calculation on a truncated (8,0)
boron-nitride nanotube system containing 1024 atoms. Numerical results indicate
that the use of PEXSI does not lead to loss of accuracy required in a practical
DFT calculation
The environment and host haloes of the brightest z~6 Lyman-break galaxies
By studying the large-scale structure of the bright high-redshift Lyman-break
galaxy (LBG) population it is possible to gain an insight into the role of
environment in galaxy formation physics in the early Universe. We measure the
clustering of a sample of bright (-22.7<M_UV<-21.125) LBGs at z~6 and use a
halo occupation distribution (HOD) model to measure their typical halo masses.
We find that the clustering amplitude and corresponding HOD fits suggests that
these sources are highly biased (b~8) objects in the densest regions of the
high-redshift Universe. Coupled with the observed rapid evolution of the number
density of these objects, our results suggest that the shape of high luminosity
end of the luminosity function is related to feedback processes or dust
obscuration in the early Universe - as opposed to a scenario where these
sources are predominantly rare instances of the much more numerous M_UV ~ -19
population of galaxies caught in a particularly vigorous period of star
formation. There is a slight tension between the number densities and
clustering measurements, which we interpret this as a signal that a refinement
of the model halo bias relation at high redshifts or the incorporation of
quasi-linear effects may be needed for future attempts at modelling the
clustering and number counts. Finally, the difference in number density between
the fields (UltraVISTA has a surface density ~1.8 times greater than UDS) is
shown to be consistent with the cosmic variance implied by the clustering
measurements.Comment: 19 pages, 8 figures, accepted MNRAS 23rd March 201
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