11,207 research outputs found
Electronic structure of periodic curved surfaces -- topological band structure
Electronic band structure for electrons bound on periodic minimal surfaces is
differential-geometrically formulated and numerically calculated. We focus on
minimal surfaces because they are not only mathematically elegant (with the
surface characterized completely in terms of "navels") but represent the
topology of real systems such as zeolites and negative-curvature fullerene. The
band structure turns out to be primarily determined by the topology of the
surface, i.e., how the wavefunction interferes on a multiply-connected surface,
so that the bands are little affected by the way in which we confine the
electrons on the surface (thin-slab limit or zero thickness from the outset).
Another curiosity is that different minimal surfaces connected by the Bonnet
transformation (such as Schwarz's P- and D-surfaces) possess one-to-one
correspondence in their band energies at Brillouin zone boundaries.Comment: 6 pages, 8 figures, eps files will be sent on request to
[email protected]
The quantum to classical transition for random walks
We look at two possible routes to classical behavior for the discrete quantum
random walk on the line: decoherence in the quantum ``coin'' which drives the
walk, or the use of higher-dimensional coins to dilute the effects of
interference. We use the position variance as an indicator of classical
behavior, and find analytical expressions for this in the long-time limit; we
see that the multicoin walk retains the ``quantum'' quadratic growth of the
variance except in the limit of a new coin for every step, while the walk with
decoherence exhibits ``classical'' linear growth of the variance even for weak
decoherence.Comment: 4 pages RevTeX 4.0 + 2 figures (encapsulated Postscript). Trimmed for
length. Minor corrections + one new referenc
\u27Texas Maroon’ Bluebonnet
The Texas state flower, the bluebonnet, encompasses all six of the Lupinus species native to Texas. The most widespread and popular bluebonnet, Lupinus texensis Hook., is a winter annual that produces violet-blue [violet-blue group 96A, Royal Horticultural
Society (RHS), 1982] racemes in early to midspring and is predominately self-pollinating.
The Texas Dept. of Transportation uses this species widely for floral displays along roadsides throughout much of the state (Andrews, 1986). Rare white and even rarer pink variants exist in native populations, and a breeding project was initiated in 1985 to develop bluebonnets with novel flower colors for use as bedding plants. ‘Abbott Pink’ was the first seed-propagated cultivar to be developed from this program (Parsons and Davis, 1993). The second cultivar, ‘Barbara Bush’ with novel lavender shade flowers, was developed more recently (Parsons et al., 1994). As with the cultivars previously developed, we used recurrent phenotypic selection to develop ‘Texas Maroon’. This cultivar is intended for use as a bedding plant for maroon flower color
Prediction of the Atomization Energy of Molecules Using Coulomb Matrix and Atomic Composition in a Bayesian Regularized Neural Networks
Exact calculation of electronic properties of molecules is a fundamental step
for intelligent and rational compounds and materials design. The intrinsically
graph-like and non-vectorial nature of molecular data generates a unique and
challenging machine learning problem. In this paper we embrace a learning from
scratch approach where the quantum mechanical electronic properties of
molecules are predicted directly from the raw molecular geometry, similar to
some recent works. But, unlike these previous endeavors, our study suggests a
benefit from combining molecular geometry embedded in the Coulomb matrix with
the atomic composition of molecules. Using the new combined features in a
Bayesian regularized neural networks, our results improve well-known results
from the literature on the QM7 dataset from a mean absolute error of 3.51
kcal/mol down to 3.0 kcal/mol.Comment: Under review ICANN 201
Quantum walks in higher dimensions
We analyze the quantum walk in higher spatial dimensions and compare
classical and quantum spreading as a function of time. Tensor products of
Hadamard transformations and the discrete Fourier transform arise as natural
extensions of the quantum coin toss in the one-dimensional walk simulation, and
other illustrative transformations are also investigated. We find that
entanglement between the dimensions serves to reduce the rate of spread of the
quantum walk. The classical limit is obtained by introducing a random phase
variable.Comment: 6 pages, 6 figures, published versio
Warren McCulloch and the British cyberneticians
Warren McCulloch was a significant influence on a number of British cyberneticians, as some British pioneers in this area were on him. He interacted regularly with most of the main figures on the British cybernetics scene, forming close friendships and collaborations with several, as well as mentoring others. Many of these interactions stemmed from a 1949 visit to London during which he gave the opening talk at the inaugural meeting of the Ratio Club, a gathering of brilliant, mainly young, British scientists working in areas related to cybernetics. This paper traces some of these relationships and interaction
Estimating the Expected Value of Partial Perfect Information in Health Economic Evaluations using Integrated Nested Laplace Approximation
The Expected Value of Perfect Partial Information (EVPPI) is a
decision-theoretic measure of the "cost" of parametric uncertainty in decision
making used principally in health economic decision making. Despite this
decision-theoretic grounding, the uptake of EVPPI calculations in practice has
been slow. This is in part due to the prohibitive computational time required
to estimate the EVPPI via Monte Carlo simulations. However, recent developments
have demonstrated that the EVPPI can be estimated by non-parametric regression
methods, which have significantly decreased the computation time required to
approximate the EVPPI. Under certain circumstances, high-dimensional Gaussian
Process regression is suggested, but this can still be prohibitively expensive.
Applying fast computation methods developed in spatial statistics using
Integrated Nested Laplace Approximations (INLA) and projecting from a
high-dimensional into a low-dimensional input space allows us to decrease the
computation time for fitting these high-dimensional Gaussian Processes, often
substantially. We demonstrate that the EVPPI calculated using our method for
Gaussian Process regression is in line with the standard Gaussian Process
regression method and that despite the apparent methodological complexity of
this new method, R functions are available in the package BCEA to implement it
simply and efficiently
Gaussian Approximation Potentials: the accuracy of quantum mechanics, without the electrons
We introduce a class of interatomic potential models that can be
automatically generated from data consisting of the energies and forces
experienced by atoms, derived from quantum mechanical calculations. The
resulting model does not have a fixed functional form and hence is capable of
modeling complex potential energy landscapes. It is systematically improvable
with more data. We apply the method to bulk carbon, silicon and germanium and
test it by calculating properties of the crystals at high temperatures. Using
the interatomic potential to generate the long molecular dynamics trajectories
required for such calculations saves orders of magnitude in computational cost.Comment: v3-4: added new material and reference
Heteroclinic intersections between Invariant Circles of Volume-Preserving Maps
We develop a Melnikov method for volume-preserving maps with codimension one
invariant manifolds. The Melnikov function is shown to be related to the flux
of the perturbation through the unperturbed invariant surface. As an example,
we compute the Melnikov function for a perturbation of a three-dimensional map
that has a heteroclinic connection between a pair of invariant circles. The
intersection curves of the manifolds are shown to undergo bifurcations in
homologyComment: LaTex with 10 eps figure
Routine data linkage to identify and monitor diabetes in clozapine-treated patients with schizophrenia
No abstract available
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