160 research outputs found
Electron correlation in C_(4N+2) carbon rings: aromatic vs. dimerized structures
The electronic structure of C_(4N+2) carbon rings exhibits competing
many-body effects of Huckel aromaticity, second-order Jahn-Teller and Peierls
instability at large sizes. This leads to possible ground state structures with
aromatic, bond angle or bond length alternated geometry. Highly accurate
quantum Monte Carlo results indicate the existence of a crossover between C_10
and C_14 from bond angle to bond length alternation. The aromatic isomer is
always a transition state. The driving mechanism is the second-order
Jahn-Teller effect which keeps the gap open at all sizes.Comment: Submitted for publication: 4 pages, 3 figures. Corrected figure
Building resilience to stress through leisure activities : a qualitative analysis
Stress is prevalent in modern society and coping strategies largely determine well-being. A qualitative investigation of leisure as a positive coping response to stress was undertaken using a resilience-based perspective. This approach enabled a focus on competencies and strengths in the stress-leisure-coping process, contributing to the sparse literature in this area. In-depth interviews were conducted with a sample of eight participants. From a thematic analysis three overall themes emerged: leisure as a buffer of stress, the relationship between negative and positive emotions and leisure, and benefits of leisure for coping with stress. The findings demonstrate how leisure facilitates a sense of resilience and its preventative functions. The results are discussed in relation to relevant theoretical propositions concerning the role of positive emotion in coping. In particular, the broaden-and-build theory provided a meaningful framework for suggesting how leisure and positive emotions acted in tandem to develop psychosocial resources over time
The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study
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
Boundary Limitation of Wavenumbers in Taylor-Vortex Flow
We report experimental results for a boundary-mediated wavenumber-adjustment
mechanism and for a boundary-limited wavenumber-band of Taylor-vortex flow
(TVF). The system consists of fluid contained between two concentric cylinders
with the inner one rotating at an angular frequency . As observed
previously, the Eckhaus instability (a bulk instability) is observed and limits
the stable wavenumber band when the system is terminated axially by two rigid,
non-rotating plates. The band width is then of order at small
() and agrees well with
calculations based on the equations of motion over a wide -range.
When the cylinder axis is vertical and the upper liquid surface is free (i.e.
an air-liquid interface), vortices can be generated or expelled at the free
surface because there the phase of the structure is only weakly pinned. The
band of wavenumbers over which Taylor-vortex flow exists is then more narrow
than the stable band limited by the Eckhaus instability. At small
the boundary-mediated band-width is linear in . These results are
qualitatively consistent with theoretical predictions, but to our knowledge a
quantitative calculation for TVF with a free surface does not exist.Comment: 8 pages incl. 9 eps figures bitmap version of Fig
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion Quantum Monte Carlo
We review recent advances in the capabilities of the open source ab initio
Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for
greater efficiency and reproducibility. The auxiliary field QMC (AFQMC)
implementation has been greatly expanded to include k-point symmetries,
tensor-hypercontraction, and accelerated graphical processing unit (GPU)
support. These scaling and memory reductions greatly increase the number of
orbitals that can practically be included in AFQMC calculations, increasing
accuracy. Advances in real space methods include techniques for accurate
computation of band gaps and for systematically improving the nodal surface of
ground state wavefunctions. Results of these calculations can be used to
validate application of more approximate electronic structure methods including
GW and density functional based techniques. To provide an improved foundation
for these calculations we utilize a new set of correlation-consistent effective
core potentials (pseudopotentials) that are more accurate than previous sets;
these can also be applied in quantum-chemical and other many-body applications,
not only QMC. These advances increase the efficiency, accuracy, and range of
properties that can be studied in both molecules and materials with QMC and
QMCPACK
Statistical mechanics of secondary structures formed by random RNA sequences
The formation of secondary structures by a random RNA sequence is studied as
a model system for the sequence-structure problem omnipresent in biopolymers.
Several toy energy models are introduced to allow detailed analytical and
numerical studies. First, a two-replica calculation is performed. By mapping
the two-replica problem to the denaturation of a single homogeneous RNA in
6-dimensional embedding space, we show that sequence disorder is perturbatively
irrelevant, i.e., an RNA molecule with weak sequence disorder is in a molten
phase where many secondary structures with comparable total energy coexist. A
numerical study of various models at high temperature reproduces behaviors
characteristic of the molten phase. On the other hand, a scaling argument based
on the extremal statistics of rare regions can be constructed to show that the
low temperature phase is unstable to sequence disorder. We performed a detailed
numerical study of the low temperature phase using the droplet theory as a
guide, and characterized the statistics of large-scale, low-energy excitations
of the secondary structures from the ground state structure. We find the
excitation energy to grow very slowly (i.e., logarithmically) with the length
scale of the excitation, suggesting the existence of a marginal glass phase.
The transition between the low temperature glass phase and the high temperature
molten phase is also characterized numerically. It is revealed by a change in
the coefficient of the logarithmic excitation energy, from being disorder
dominated to entropy dominated.Comment: 24 pages, 16 figure
Optical absorption in boron clusters B and B : A first principles configuration interaction approach
The linear optical absorption spectra in neutral boron cluster B and
cationic B are calculated using a first principles correlated
electron approach. The geometries of several low-lying isomers of these
clusters were optimized at the coupled-cluster singles doubles (CCSD) level of
theory. With these optimized ground-state geometries, excited states of
different isomers were computed using the singles configuration-interaction
(SCI) approach. The many body wavefunctions of various excited states have been
analysed and the nature of optical excitation involved are found to be of
collective, plasmonic type.Comment: 22 pages, 38 figures. An invited article submitted to European
Physical Journal D. This work was presented in the International Symposium on
Small Particles and Inorganic Clusters - XVI, held in Leuven, Belgiu
Optimization of inhomogeneous electron correlation factors in periodic solids
A method is presented for the optimization of one-body and inhomogeneous
two-body terms in correlated electronic wave functions of Jastrow-Slater type.
The most general form of inhomogeneous correlation term which is compatible
with crystal symmetry is used and the energy is minimized with respect to all
parameters using a rapidly convergent iterative approach, based on Monte Carlo
sampling of the energy and fitting energy fluctuations. The energy minimization
is performed exactly within statistical sampling error for the energy
derivatives and the resulting one- and two-body terms of the wave function are
found to be well-determined. The largest calculations performed require the
optimization of over 3000 parameters. The inhomogeneous two-electron
correlation terms are calculated for diamond and rhombohedral graphite. The
optimal terms in diamond are found to be approximately homogeneous and
isotropic over all ranges of electron separation, but exhibit some
inhomogeneity at short- and intermediate-range, whereas those in graphite are
found to be homogeneous at short-range, but inhomogeneous and anisotropic at
intermediate- and long-range electron separation.Comment: 23 pages, 15 figures, 1 table, REVTeX4, submitted to PR
Prostate-Specific Ets (PSE) factor: a novel marker for detection of metastatic breast cancer in axillary lymph nodes
Prostate Specific Ets factor is a recently identified transcriptional activator that is overexpressed in prostate cancer. To determine whether this gene is overexpressed in breast cancer, we performed a virtual Northern blot using data available online at the Cancer Genome Anatomy Project website. Ninety-five SAGE libraries were probed with a unique sequence tag to the Prostate Specific Ets gene. The results indicate that Prostate Specific Ets is expressed in 14 out of 15 breast cancer libraries (93%), nine out of 10 prostate cancer libraries (90%), three out of 40 libraries from other cancers (7.5%), and four out of 30 normal tissue libraries (13%). To determine the possibility that the Prostate Specific Ets gene is a novel marker for detection of metastatic breast cancer in axillary lymph nodes, quantitative real-time RT–PCR analyses were performed. The mean level of Prostate Specific Ets expression in lymph nodes containing metastatic breast cancer (n=22) was 410-fold higher than in normal lymph node (n=51). A receiver operator characteristic curve analysis indicated that Prostate Specific Ets was overexpressed in 18 out of 22 lymph nodes containing metastatic breast cancer (82%). The receiver operator characteristic curve analysis also indicated that the diagnostic accuracy of the Prostate Specific Ets gene for detection of metastatic breast cancer in axillary lymph nodes was 0.949. These results provide evidence that Prostate Specific Ets is a potentially informative novel marker for detection of metastatic breast cancer in axillary lymph nodes, and should be included in any study that involves molecular profiling of breast cancer
Identification and Characterization of Optimal Gene Expression Markers for Detection of Breast Cancer Metastasis
Sentinel lymph node (SLN) status is highly predictive of
overall axillary lymph node involvement in breast cancer.
Historically, SLN-positive patients have undergone
axillary lymph node dissection in a second surgery.
Intraoperative SLN analysis could reduce the cost and
complications of a second surgery; however, existing
histopathological methods lack standardization and exhibit
poor sensitivity. Rapid molecular methods may
lead to improved intraoperative diagnosis of SLN metastasis.
In this study,we used a genome-wide gene expression
analysis of breast and other tissues to identify
seven putative markers for detecting breast cancer metastasis.
We assessed the utility of these markers for
identifying clinically actionable metastases in lymph
nodes through reverse transcriptase-polymerase chain
reaction analysis of SLNs from 254 breast cancer patients.
Polymerase chain reaction signals were compared
to pathology on a per-patient basis. The optimal
two-gene combination, mammaglobin and cytokeratin
19, detected clinically actionable metastasis in breast
SLNs with 90% sensitivity and 94% specificity. Application
of stringent criteria for identifying presumptive
hematoxylin- and eosin-positive samples increased sensitivity
and specificity to 91 and 97%, respectively. This
study represents the first comprehensive demonstration
of the utility of gene expression markers for detecting
clinically actionable breast metastases. An intraoperative
molecular assay using these markers has the
potential to significantly reduce second surgeries for
patients undergoing SLN dissection. Originally published Journal of Molecular Diagnostics, Vol. 7, No. 3, Aug 200
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