149 research outputs found
Transition metal oxides using quantum Monte Carlo
The transition metal-oxygen bond appears prominently throughout chemistry and
solid-state physics. Many materials, from biomolecules to ferroelectrics to the
components of supernova remnants contain this bond in some form. Many of these
materials' properties strongly depend on fine details of the TM-O bond and
intricate correlation effects, which make accurate calculations of their
properties very challenging. We present quantum Monte Carlo, an explicitly
correlated class of methods, to improve the accuracy of electronic structure
calculations over more traditional methods like density functional theory. We
find that unlike s-p type bonding, the amount of hybridization of the d-p bond
in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics:
Condensed Matte
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
Variational Monte Carlo for spin-orbit interacting systems
Recently, a diffusion Monte Carlo algorithm was applied to the study of spin
dependent interactions in condensed matter. Following some of the ideas
presented therein, and applied to a Hamiltonian containing a Rashba-like
interaction, a general variational Monte Carlo approach is here introduced that
treats in an efficient and very accurate way the spin degrees of freedom in
atoms when spin orbit effects are included in the Hamiltonian describing the
electronic structure. We illustrate the algorithm on the evaluation of the
spin-orbit splittings of isolated carbon and lead atoms. In the case of the
carbon atom, we investigate the differences between the inclusion of spin-orbit
in its realistic and effective spherically symmetrized forms. The method
exhibits a very good accuracy in describing the small energy splittings,
opening the way for a systematic quantum Monte Carlo studies of spin-orbit
effects in atomic systems.Comment: 7 pages, 0 figure
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
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
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
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
Motivations of non-Buddhists visiting Buddhist temples
The current study employs the leisure motivation scale to examine motivations of non- Buddhists visiting Buddhist temples. Specifically, this investigation builds on tourism literature to explore the motivations of non-Buddhists visiting Buddhist temples in
Los Angeles, California. Motivations to Buddhist temples are of particular interest
given the increasing popularity in the West of Eastern spiritual activities, such as yoga and meditation, as well as the exponential growth of Buddhist-themed tourism
campaigns. The findings provide insights for tourism officials responsible for promoting ways to attract tourists to Buddhist temples within their respective
destinations
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