535 research outputs found
Use of ERTS-1 data to assess and monitor change in the Southern California environment
There are no author-identified significant results in this report
Isomeric Xylene Molecules in the Terahertz Far Infrared Regime Computational Chemistry and Spectral Modeling View
The theoretical assignments of spectral peaks of liquid phase ortho , meta , and para xylene recorded with far infrared FIR and THz spectroscopy in the spectral range between 550 and 50 cm amp; 8722;1 is done with density functional theory DFT calculations. As THz spectroscopic techniques drastically evolved in recent years, the critical focus of this paper lies on the applicability of theoretical concepts, used as computational standard in near and mid IR spectra, to the FIR THz region. An evaluation of the choice of functionals, basis sets, and appropriate scaling factors as well as the tractability of the liquid phase in a polarizable continuum model is performed. Alongside a new analysis procedure based on spectral Hard Modeling has been developed. DFT line spectra are fitted to experimental FIR spectra where a quantitative track record allows for meaningful comparisons. With all these tools we are able to reproduce experimental spectra in an optically appealing way and we can explain trends for each spectrum as well as across the row of the isomer
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
The accurate computation of Hamiltonian ground, excited and thermal states on quantum computers stands to impact many problems in the physical and computer sciences, from quantum simulation to machine learning. Given the challenges posed in constructing large-scale quantum computers, these tasks should be carried out in a resource-efficient way. In this regard, existing techniques based on phase estimation or variational algorithms display potential disadvantages; phase estimation requires deep circuits with ancillae, that are hard to execute reliably without error correction, while variational algorithms, while flexible with respect to circuit depth, entail additional high-dimensional classical optimization. Here, we introduce the quantum imaginary time evolution and quantum Lanczos algorithms, which are analogues of classical algorithms for finding ground and excited states. Compared with their classical counterparts, they require exponentially less space and time per iteration, and can be implemented without deep circuits and ancillae, or high-dimensional optimization. We furthermore discuss quantum imaginary time evolution as a subroutine to generate Gibbs averages through an analogue of minimally entangled typical thermal states. Finally, we demonstrate the potential of these algorithms via an implementation using exact classical emulation as well as through prototype circuits on the Rigetti quantum virtual machine and Aspen-1 quantum processing unit
Determining eigenstates and thermal states on a quantum computer using quantum imaginary time evolution
The accurate computation of Hamiltonian ground, excited, and thermal states
on quantum computers stands to impact many problems in the physical and
computer sciences, from quantum simulation to machine learning. Given the
challenges posed in constructing large-scale quantum computers, these tasks
should be carried out in a resource-efficient way. In this regard, existing
techniques based on phase estimation or variational algorithms display
potential disadvantages; phase estimation requires deep circuits with ancillae,
that are hard to execute reliably without error correction, while variational
algorithms, while flexible with respect to circuit depth, entail additional
high-dimensional classical optimization. Here, we introduce the quantum
imaginary time evolution and quantum Lanczos algorithms, which are analogues of
classical algorithms for finding ground and excited states. Compared to their
classical counterparts, they require exponentially less space and time per
iteration, and can be implemented without deep circuits and ancillae, or
high-dimensional optimization. We furthermore discuss quantum imaginary time
evolution as a subroutine to generate Gibbs averages through an analog of
minimally entangled typical thermal states. Finally, we demonstrate the
potential of these algorithms via an implementation using exact classical
emulation as well as through prototype circuits on the Rigetti quantum virtual
machine and Aspen-1 quantum processing unit.Comment: 18 pages, 7 figures; improved figures and tex
An efficient algorithm to calculate intrinsic thermoelectric parameters based on Landauer approach
The Landauer approach provides a conceptually simple way to calculate the
intrinsic thermoelectric (TE) parameters of materials from the ballistic to the
diffusive transport regime. This method relies on the calculation of the number
of propagating modes and the scattering rate for each mode. The modes are
calculated from the energy dispersion (E(k)) of the materials which require
heavy computation and often supply energy relation on sparse momentum (k)
grids. Here an efficient method to calculate the distribution of modes (DOM)
from a given E(k) relationship is presented. The main features of this
algorithm are, (i) its ability to work on sparse dispersion data, and (ii)
creation of an energy grid for the DOM that is almost independent of the
dispersion data therefore allowing for efficient and fast calculation of TE
parameters. The inclusion of scattering effects is also straight forward. The
effect of k-grid sparsity on the compute time for DOM and on the sensitivity of
the calculated TE results are provided. The algorithm calculates the TE
parameters within 5% accuracy when the K-grid sparsity is increased up to 60%
for all the dimensions (3D, 2D and 1D). The time taken for the DOM calculation
is strongly influenced by the transverse K density (K perpendicular to
transport direction) but is almost independent of the transport K density
(along the transport direction). The DOM and TE results from the algorithm are
bench-marked with, (i) analytical calculations for parabolic bands, and (ii)
realistic electronic and phonon results for .Comment: 16 Figures, 3 Tables, submitted to Journal of Computational
electronic
Thermoelectric properties of lead chalcogenide core-shell nanostructures
We present the full thermoelectric characterization of nanostructured bulk
PbTe and PbTe-PbSe samples fabricated from colloidal core-shell nanoparticles
followed by spark plasma sintering. An unusually large thermopower is found in
both materials, and the possibility of energy filtering as opposed to grain
boundary scattering as an explanation is discussed. A decreased Debye
temperature and an increased molar specific heat are in accordance with recent
predictions for nanostructured materials. On the basis of these results we
propose suitable core-shell material combinations for future thermoelectric
materials of large electric conductivities in combination with an increased
thermopower by energy filtering.Comment: 12 pages, 8 figure
Simulation of dimensionality effects in thermal transport
The discovery of nanostructures and the development of growth and fabrication
techniques of one- and two-dimensional materials provide the possibility to
probe experimentally heat transport in low-dimensional systems. Nevertheless
measuring the thermal conductivity of these systems is extremely challenging
and subject to large uncertainties, thus hindering the chance for a direct
comparison between experiments and statistical physics models. Atomistic
simulations of realistic nanostructures provide the ideal bridge between
abstract models and experiments. After briefly introducing the state of the art
of heat transport measurement in nanostructures, and numerical techniques to
simulate realistic systems at atomistic level, we review the contribution of
lattice dynamics and molecular dynamics simulation to understanding nanoscale
thermal transport in systems with reduced dimensionality. We focus on the
effect of dimensionality in determining the phononic properties of carbon and
semiconducting nanostructures, specifically considering the cases of carbon
nanotubes, graphene and of silicon nanowires and ultra-thin membranes,
underlying analogies and differences with abstract lattice models.Comment: 30 pages, 21 figures. Review paper, to appear in the Springer Lecture
Notes in Physics volume "Thermal transport in low dimensions: from
statistical physics to nanoscale heat transfer" (S. Lepri ed.
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