20,005 research outputs found
Electron-hole spectra created by adsorption on metals from density-functional theory
Non-adiabaticity in adsorption on metal surfaces gives rise to a number of
measurable effects, such as chemicurrents and exo-electron emission. Here we
present a quantitative theory of chemicurrents on the basis of ground-state
density-functional theory (DFT) calculations of the effective electronic
potential and the Kohn-Sham band structure. Excitation probabilities are
calculated both for electron-hole pairs and for electrons and holes separately
from first-order time-dependent perturbation theory. This is accomplished by
evaluating the matrix elements (between Kohn-Sham states) of the rate of change
of the effective electronic potential between subsequent (static) DFT
calculations. Our approach is related to the theory of electronic friction, but
allows for direct access to the excitation spectra. The method is applied to
adsorption of atomic hydrogen isotopes on the Al(111) surface. The results are
compatible with the available experimental data (for noble metal surfaces); in
particular, the observed isotope effect in H versus D adsorption is described
by the present theory. Moreover, the results are in qualitative agreement with
computationally elaborate calculations of the full dynamics within
time-dependent density-functional theory, with the notable exception of effects
due to the spin dynamics. Being a perturbational approach, the method proposed
here is simple enough to be applied to a wide class of adsorbates and surfaces,
while at the same time allowing us to extract system-specific information.Comment: 23 pages, 9 figures, accepted for publication in Phys. Rev. B,
http://prb.aps.org/, v2: some major improvements, plus correction of minor
error
Quality of Variational Trial States
Besides perturbation theory (which clearly requires the knowledge of the
exact unperturbed solution), variational techniques represent the main tool for
any investigation of the eigenvalue problem of some semibounded operator H in
quantum theory. For a reasonable choice of the employed trial subspace of the
domain of H, the lowest eigenvalues of H usually can be located with acceptable
precision whereas the trial-subspace vectors corresponding to these eigenvalues
approximate, in general, the exact eigenstates of H with much less accuracy.
Accordingly, various measures for the accuracy of the approximate eigenstates
derived by variational techniques are scrutinized. In particular, the matrix
elements of the commutator of the operator H and (suitably chosen) different
operators with respect to degenerate approximate eigenstates of H obtained by
variational methods are proposed as new criteria for the accuracy of
variational eigenstates. These considerations are applied to precisely that
Hamiltonian for which the eigenvalue problem defines the well-known spinless
Salpeter equation. This bound-state wave equation may be regarded as (the most
straightforward) relativistic generalization of the usual nonrelativistic
Schroedinger formalism, and is frequently used to describe, e.g., spin-averaged
mass spectra of bound states of quarks.Comment: LaTeX, 7 pages, version to appear in Physical Review
A Straightforward Introduction to Continuous Quantum Measurement
We present a pedagogical treatment of the formalism of continuous quantum
measurement. Our aim is to show the reader how the equations describing such
measurements are derived and manipulated in a direct manner. We also give
elementary background material for those new to measurement theory, and
describe further various aspects of continuous measurements that should be
helpful to those wanting to use such measurements in applications.
Specifically, we use the simple and direct approach of generalized measurements
to derive the stochastic master equation describing the continuous measurements
of observables, give a tutorial on stochastic calculus, treat multiple
observers and inefficient detection, examine a general form of the measurement
master equation, and show how the master equation leads to information gain and
disturbance. To conclude, we give a detailed treatment of imaging the resonance
fluorescence from a single atom as a concrete example of how a continuous
position measurement arises in a physical system.Comment: 24 pages, 3 eps figues. To appear in Contemporary Physic
Potential implications of practice effects in Alzheimer's disease prevention trials.
IntroductionPractice effects (PEs) present a potential confound in clinical trials with cognitive outcomes. A single-blind placebo run-in design, with repeated cognitive outcome assessments before randomization to treatment, can minimize effects of practice on trial outcome.MethodsWe investigated the potential implications of PEs in Alzheimer's disease prevention trials using placebo arm data from the Alzheimer's Disease Cooperative Study donepezil/vitamin E trial in mild cognitive impairment. Frequent ADAS-Cog measurements early in the trial allowed us to compare two competing trial designs: a 19-month trial with randomization after initial assessment, versus a 15-month trial with a 4-month single-blind placebo run-in and randomization after the second administration of the ADAS-Cog. Standard power calculations assuming a mixed-model repeated-measure analysis plan were used to calculate sample size requirements for a hypothetical future trial designed to detect a 50% slowing of cognitive decline.ResultsOn average, ADAS-Cog 13 scores improved at first follow-up, consistent with a PE and progressively worsened thereafter. The observed change for a 19-month trial (1.18 points) was substantively smaller than that for a 15-month trial with 4-month run-in (1.79 points). To detect a 50% slowing in progression under the standard design (i.e., a 0.59 point slowing), a future trial would require 3.4 times more subjects than would be required to detect the comparable percent slowing (i.e., 0.90 points) with the run-in design.DiscussionAssuming the improvement at first follow-up observed in this trial represents PEs, the rate of change from the second assessment forward is a more accurate representation of symptom progression in this population and is the appropriate reference point for describing treatment effects characterized as percent slowing of symptom progression; failure to accommodate this leads to an oversized clinical trial. We conclude that PEs are an important potential consideration when planning future trials
The Quantum Emergence of Chaos
The dynamical status of isolated quantum systems, partly due to the linearity
of the Schrodinger equation is unclear: Conventional measures fail to detect
chaos in such systems. However, when quantum systems are subjected to
observation -- as all experimental systems must be -- their dynamics is no
longer linear and, in the appropriate limit(s), the evolution of expectation
values, conditioned on the observations, closely approaches the behavior of
classical trajectories. Here we show, by analyzing a specific example, that
microscopic continuously observed quantum systems, even far from any classical
limit, can have a positive Lyapunov exponent, and thus be truly chaotic.Comment: 4 pages, 4 figure
Twin wall of cubic-tetragonal ferroelastics
We derive solutions for the twin wall linking two tetragonal variants of the
cubic-tetragonal ferroelastic transformation, including for the first time the
dilatational and shear energies and strains. Our solutions satisfy the
compatibility relations exactly and are obtained at all temperatures. They
require four non-vanishing strains except at the Barsch-Krumhansl temperature
TBK (where only the two deviatoric strains are needed). Between the critical
temperature and TBK, material in the wall region is dilated, while below TBK it
is compressed. In agreement with experiment and more general theory, the twin
wall lies in a cubic 110-type plane. We obtain the wall energy numerically as a
function of temperature and we derive a simple estimate which agrees well with
these values.Comment: 4 pages (revtex), 3 figure
Self-organization with equilibration: a model for the intermediate phase in rigidity percolation
Recent experimental results for covalent glasses suggest the existence of an
intermediate phase attributed to the self-organization of the glass network
resulting from the tendency to minimize its internal stress. However, the exact
nature of this experimentally measured phase remains unclear. We modify a
previously proposed model of self-organization by generating a uniform sampling
of stress-free networks. In our model, studied on a diluted triangular lattice,
an unusual intermediate phase appears, in which both rigid and floppy networks
have a chance to occur, a result also observed in a related model on a Bethe
lattice by Barre et al. [Phys. Rev. Lett. 94, 208701 (2005)]. Our results for
the bond-configurational entropy of self-organized networks, which turns out to
be only about 2% lower than that of random networks, suggest that a
self-organized intermediate phase could be common in systems near the rigidity
percolation threshold.Comment: 9 pages, 6 figure
Magnetic structures of RbCuCl_3 in a transverse field
A recent high-field magnetization experiment found a phase transition of
unknown character in the layered, frustrated antiferromagnet RbCuCl_3, in a
transverse field (in the layers). Motivated by these results, we have examined
the magnetic structures predicted by a model of RbCuCl_3, using the classical
approximation. At small fields, we obtain the structure already known to be
optimal, an incommensurate (IC) spiral with wave vector q in the layers. At
higher fields, we find a staircase of long-period commensurate (C) phases
(separated initially by the low-field IC phase), then two narrow IC phases,
then a fourth IC phase (also with intermediate C phases), and finally the
ferromagnetically aligned phase at the saturation field H_S. The
three-sublattice C states familiar from the theory of the triangular
antiferromagnet are never optimal. The C phases and the two intermediate IC
phases were previously unknown in this context. The magnetization is
discontinuous at a field \approx 0.4H_S, in qualitative agreement with
experiment, though we find much fine structure not reported.Comment: 9 pages, 8 figure
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