3,344 research outputs found
Quantum Monte Carlo Study of High Pressure Solid Molecular Hydrogen
We use the diffusion quantum Monte Carlo (DMC) method to calculate the ground
state phase diagram of solid molecular hydrogen and examine the stability of
the most important insulating phases relative to metallic crystalline molecular
hydrogen. We develop a new method to account for finite-size errors by
combining the use of twist-averaged boundary conditions with corrections
obtained using the Kwee-Zhang-Krakauer (KZK) functional in density functional
theory. To study band-gap closure and find the metallization pressure, we
perform accurate quasi-particle many-body calculations using the method.
In the static approximation, our DMC simulations indicate a transition from the
insulating Cmca-12 structure to the metallic Cmca structure at around 375 GPa.
The band gap of Cmca-12 closes at roughly the same pressure. In the
dynamic DMC phase diagram, which includes the effects of zero-point energy, the
Cmca-12 structure remains stable up to 430 GPa, well above the pressure at
which the band gap closes. Our results predict that the semimetallic state
observed experimentally at around 360 GPa [Phys. Rev. Lett. {\bf 108}, 146402
(2012)] may correspond to the Cmca-12 structure near the pressure at which the
band gap closes. The dynamic DMC phase diagram indicates that the hexagonal
close packed structure, which has the largest band gap of the
insulating structures considered, is stable up to 220 GPa. This is consistent
with recent X-ray data taken at pressures up to 183 GPa [Phys. Rev. B {\bf 82},
060101(R) (2010)], which also reported a hexagonal close packed arrangement of
hydrogen molecules
{\em Ab initio} Quantum Monte Carlo simulation of the warm dense electron gas in the thermodynamic limit
We perform \emph{ab initio} quantum Monte Carlo (QMC) simulations of the warm
dense uniform electron gas in the thermodynamic limit. By combining QMC data
with linear response theory we are able to remove finite-size errors from the
potential energy over the entire warm dense regime, overcoming the deficiencies
of the existing finite-size corrections by Brown \emph{et al.}~[PRL
\textbf{110}, 146405 (2013)]. Extensive new QMC results for up to
electrons enable us to compute the potential energy and the
exchange-correlation free energy of the macroscopic electron gas with
an unprecedented accuracy of . A comparison of our new data to the recent parametrization of
by Karasiev {\em et al.} [PRL {\bf 112}, 076403 (2014)] reveals
significant deviations to the latter
Accurate exchange-correlation energies for the warm dense electron gas
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average
-body density matrices for uniform electron gas systems of up to 10
matrix elements via a stochastic solution of the Bloch equation. The results of
these calculations resolve a current debate over the accuracy of the data used
to parametrize finite-temperature density functionals. Exchange-correlation
energies calculated using the real-space restricted path-integral formalism and
the -space configuration path-integral formalism disagree by up to
\% at certain reduced temperatures and densities . Our calculations confirm the accuracy of the configuration
path-integral Monte Carlo results available at high density and bridge the gap
to lower densities, providing trustworthy data in the regime typical of
planetary interiors and solids subject to laser irradiation. We demonstrate
that DMQMC can calculate free energies directly and present exact free energies
for and .Comment: Accepted version: added free energy data and restructured text. Now
includes supplementary materia
Riding a Spiral Wave: Numerical Simulation of Spiral Waves in a Co-Moving Frame of Reference
We describe an approach to numerical simulation of spiral waves dynamics of
large spatial extent, using small computational grids.Comment: 15 pages, 14 figures, as accepted by Phys Rev E 2010/03/2
Open-source development experiences in scientific software: the HANDE quantum Monte Carlo project
The HANDE quantum Monte Carlo project offers accessible stochastic algorithms
for general use for scientists in the field of quantum chemistry. HANDE is an
ambitious and general high-performance code developed by a
geographically-dispersed team with a variety of backgrounds in computational
science. In the course of preparing a public, open-source release, we have
taken this opportunity to step back and look at what we have done and what we
hope to do in the future. We pay particular attention to development processes,
the approach taken to train students joining the project, and how a flat
hierarchical structure aids communicationComment: 6 pages. Submission to WSSSPE
Many-body nodal hypersurface and domain averages for correlated wave functions
We outline the basic notions of nodal hypersurface and domain averages for
antisymmetric wave functions. We illustrate their properties and analyze the
results for a few electron explicitly solvable cases and discuss possible
further developments
No association betweenP53codon 72 polymorphism and risk of squamous cell carcinoma of the head and neck
An initial report suggested that patients homozygous for the arginine allele at codon 72 ofP53were at increased risk for human papillomavirus (HPV)-related cervical cancer, but other groups have not confirmed this finding. Since approximately 18–36% of head and neck cancers are HPV-related, we examined the genotypic frequencies at that locus in 163 cases with squamous cell carcinoma of the head and neck (SCCHN) and 163 ethnically matched controls. We found no significant excess of arginine homozygotes in cases compared to controls (P= 0.50). No significant differences in allele frequencies were observed when the data were stratified by tobacco exposure or by cancer site. These findings suggest a limited role, if any, for thisP53polymorphism in SCCHN.© 2000 Cancer Research Campaig
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