6,552 research outputs found
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method.
Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The ASCI search algorithm can be used in several different modes, which includes an integral driven search and a coefficient driven search. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques, we present ASCI results applied to a large range of systems and basis sets to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-ζ benchmark data for the G1 data set. The largest of these calculations is Si2H6 which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets
Electron-vibration interaction in transport through atomic gold wires
We calculate the effect of electron-vibration coupling on conduction through
atomic gold wires, which was measured in the experiments of Agra\"it et al.
[Phys. Rev. Lett. 88, 216803 (2002)]. The vibrational modes, the coupling
constants, and the inelastic transport are all calculated using a tight-binding
parametrization and the non-equilibrium Green function formalism. The
electron-vibration coupling gives rise to small drops in the conductance at
voltages corresponding to energies of some of the vibrational modes. We study
systematically how the position and height of these steps vary as a linear wire
is stretched and more atoms are added to it, and find a good agreement with the
experiments. We also consider two different types of geometries, which are
found to yield qualitatively similar results. In contrast to previous
calculations, we find that typically there are several close-lying drops due to
different longitudinal modes. In the experiments, only a single drop is usually
visible, but its width is too large to be accounted for by temperature.
Therefore, to explain the experimental results, we find it necessary to
introduce a finite broadening to the vibrational modes, which makes the
separate drops merge into a single, wide one. In addition, we predict how the
signatures of vibrational modes in the conductance curves differ between linear
and zigzag-type wires.Comment: 19 pages, 12 figure
Volume-controlled buckling of thin elastic shells: Application to crusts formed on evaporating partially-wetted droplets
Motivated by the buckling of glassy crusts formed on evaporating droplets of
polymer and colloid solutions, we numerically model the deformation and
buckling of spherical elastic caps controlled by varying the volume between the
shell and the substrate. This volume constraint mimics the incompressibility of
the unevaporated solvent. Discontinuous buckling is found to occur for
sufficiently thin and/or large contact angle shells, and robustly takes the
form of a single circular region near the boundary that `snaps' to an inverted
shape, in contrast to externally pressurised shells. Scaling theory for shallow
shells is shown to well approximate the critical buckling volume, the
subsequent enlargement of the inverted region and the contact line force.Comment: 7 pages in J. Phys. Cond. Mat. spec; 4 figs (2 low-quality to reach
LANL's over-restrictive size limits; ask for high-detailed versions if
required
Granular Pressure and the Thickness of a Layer Jamming on a Rough Incline
Dense granular media have a compaction between the random loose and random
close packings. For these dense media the concept of a granular pressure
depending on compaction is not unanimously accepted because they are often in a
"frozen" state which prevents them to explore all their possible microstates, a
necessary condition for defining a pressure and a compressibility
unambiguously. While periodic tapping or cyclic fluidization have already being
used for that exploration, we here suggest that a succession of flowing states
with velocities slowly decreasing down to zero can also be used for that
purpose. And we propose to deduce the pressure in \emph{dense and flowing}
granular media from experiments measuring the thickness of the granular layer
that remains on a rough incline just after the flow has stopped.Comment: 10 pages, 2 figure
Ab Initio Study of Screw Dislocations in Mo and Ta: A new picture of plasticity in bcc transition metals
We report the first ab initio density-functional study of screw
dislocations cores in the bcc transition metals Mo and Ta. Our results suggest
a new picture of bcc plasticity with symmetric and compact dislocation cores,
contrary to the presently accepted picture based on continuum and interatomic
potentials. Core energy scales in this new picture are in much better agreement
with the Peierls energy barriers to dislocation motion suggested by
experiments.Comment: 3 figures, 3 table
SCOS 2: ESA's new generation of mission control system
New mission-control infrastructure is currently being developed by ESOC, which will constitute the second generation of the Spacecraft Control Operations system (SCOS 2). The financial, functional and strategic requirements lying behind the new development are explained. The SCOS 2 approach is described. The technological implications of these approaches is described: in particular it is explained how this leads to the use of object oriented techniques to provide the required 'building block' approach. The paper summarizes the way in which the financial, functional and strategic requirements have been met through this combination of solutions. Finally, the paper outlines the development process to date, noting how risk reduction was achieved in the approach to new technologies and summarizes the current status future plans
Regional brain changes in aging healthy adults : General trends, individual differences and modifiers
Cardiovascular disease in a cohort exposed to the 1940-45 Channel Islands occupation
BACKGROUND
To clarify the nature of the relationship between food deprivation/undernutrition during pre- and postnatal development and cardiovascular disease (CVD) in later life, this study examined the relationship between birth weight (as a marker of prenatal nutrition) and the incidence of hospital admissions for CVD from 1997–2005 amongst 873 Guernsey islanders (born in 1923–1937), 225 of whom had been exposed to food deprivation as children, adolescents or young adults (i.e. postnatal undernutrition) during the 1940–45 German occupation of the Channel Islands, and 648 of whom had left or been evacuated from the islands before the occupation began.
METHODS
Three sets of Cox regression models were used to investigate (A) the relationship between birth weight and CVD, (B) the relationship between postnatal exposure to the occupation and CVD and (C) any interaction between birth weight, postnatal exposure to the occupation and CVD. These models also tested for any interactions between birth weight and sex, and postnatal exposure to the occupation and parish of residence at birth (as a marker of parish residence during the occupation and related variation in the severity of food deprivation).
RESULTS
The first set of models (A) found no relationship between birth weight and CVD even after adjustment for potential confounders (hazard ratio (HR) per kg increase in birth weight: 1.12; 95% confidence intervals (CI): 0.70 – 1.78), and there was no significant interaction between birth weight and sex (p = 0.60). The second set of models (B) found a significant relationship between postnatal exposure to the occupation and CVD after adjustment for potential confounders (HR for exposed vs. unexposed group: 2.52; 95% CI: 1.54 – 4.13), as well as a significant interaction between postnatal exposure to the occupation and parish of residence at birth (p = 0.01), such that those born in urban parishes (where food deprivation was worst) had a greater HR for CVD than those born in rural parishes. The third model (C) found no interaction between birth weight and exposure to the occupation (p = 0.43).
CONCLUSION
These findings suggest that the levels of postnatal undernutrition experienced by children, adolescents and young adults exposed to food deprivation during the 1940–45 occupation of the Channel Islands were a more important determinant of CVD in later life than the levels of prenatal undernutrition experienced in utero prior to the occupatio
Strain-controlled criticality governs the nonlinear mechanics of fibre networks
Disordered fibrous networks are ubiquitous in nature as major structural
components of living cells and tissues. The mechanical stability of networks
generally depends on the degree of connectivity: only when the average number
of connections between nodes exceeds the isostatic threshold are networks
stable (Maxwell, J. C., Philosophical Magazine 27, 294 (1864)). Upon increasing
the connectivity through this point, such networks undergo a mechanical phase
transition from a floppy to a rigid phase. However, even sub-isostatic networks
become rigid when subjected to sufficiently large deformations. To study this
strain-controlled transition, we perform a combination of computational
modeling of fibre networks and experiments on networks of type I collagen
fibers, which are crucial for the integrity of biological tissues. We show
theoretically that the development of rigidity is characterized by a
strain-controlled continuous phase transition with signatures of criticality.
Our experiments demonstrate mechanical properties consistent with our model,
including the predicted critical exponents. We show that the nonlinear
mechanics of collagen networks can be quantitatively captured by the
predictions of scaling theory for the strain-controlled critical behavior over
a wide range of network concentrations and strains up to failure of the
material
Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
We describe a first-principles method for calculating electronic structure,
vibrational modes and frequencies, electron-phonon couplings, and inelastic
electron transport properties of an atomic-scale device bridging two metallic
contacts under nonequilibrium conditions. The method extends the
density-functional codes SIESTA and TranSIESTA that use atomic basis sets. The
inelastic conductance characteristics are calculated using the nonequilibrium
Green's function formalism, and the electron-phonon interaction is addressed
with perturbation theory up to the level of the self-consistent Born
approximation. While these calculations often are computationally demanding, we
show how they can be approximated by a simple and efficient lowest order
expansion. Our method also addresses effects of energy dissipation and local
heating of the junction via detailed calculations of the power flow. We
demonstrate the developed procedures by considering inelastic transport through
atomic gold wires of various lengths, thereby extending the results presented
in [Frederiksen et al., Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate that
the method applies more generally to molecular devices, we also calculate the
inelastic current through different hydrocarbon molecules between gold
electrodes. Both for the wires and the molecules our theory is in quantitative
agreement with experiments, and characterizes the system-specific mode
selectivity and local heating.Comment: 24 pages, 17 figure
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