80,728 research outputs found
kmos: A lattice kinetic Monte Carlo framework
Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for
microkinetic modeling in heterogeneous catalysis and other materials
applications. Systems, where site-specificity of all elementary reactions
allows a mapping onto a lattice of discrete active sites, can be addressed
within the particularly efficient lattice kMC approach. To this end we describe
the versatile kmos software package, which offers a most user-friendly
implementation, execution, and evaluation of lattice kMC models of arbitrary
complexity in one- to three-dimensional lattice systems, involving multiple
active sites in periodic or aperiodic arrangements, as well as site-resolved
pairwise and higher-order lateral interactions. Conceptually, kmos achieves a
maximum runtime performance which is essentially independent of lattice size by
generating code for the efficiency-determining local update of available events
that is optimized for a defined kMC model. For this model definition and the
control of all runtime and evaluation aspects kmos offers a high-level
application programming interface. Usage proceeds interactively, via scripts,
or a graphical user interface, which visualizes the model geometry, the lattice
occupations and rates of selected elementary reactions, while allowing
on-the-fly changes of simulation parameters. We demonstrate the performance and
scaling of kmos with the application to kMC models for surface catalytic
processes, where for given operation conditions (temperature and partial
pressures of all reactants) central simulation outcomes are catalytic activity
and selectivities, surface composition, and mechanistic insight into the
occurrence of individual elementary processes in the reaction network.Comment: 21 pages, 12 figure
Parallel software for lattice N=4 supersymmetric Yang--Mills theory
We present new parallel software, SUSY LATTICE, for lattice studies of
four-dimensional supersymmetric Yang--Mills theory with gauge
group SU(N). The lattice action is constructed to exactly preserve a single
supersymmetry charge at non-zero lattice spacing, up to additional potential
terms included to stabilize numerical simulations. The software evolved from
the MILC code for lattice QCD, and retains a similar large-scale framework
despite the different target theory. Many routines are adapted from an existing
serial code, which SUSY LATTICE supersedes. This paper provides an overview of
the new parallel software, summarizing the lattice system, describing the
applications that are currently provided and explaining their basic workflow
for non-experts in lattice gauge theory. We discuss the parallel performance of
the code, and highlight some notable aspects of the documentation for those
interested in contributing to its future development.Comment: Code available at https://github.com/daschaich/sus
Generation of photovoltage in graphene on a femtosecond time scale through efficient carrier heating
Graphene is a promising material for ultrafast and broadband photodetection.
Earlier studies addressed the general operation of graphene-based
photo-thermoelectric devices, and the switching speed, which is limited by the
charge carrier cooling time, on the order of picoseconds. However, the
generation of the photovoltage could occur at a much faster time scale, as it
is associated with the carrier heating time. Here, we measure the photovoltage
generation time and find it to be faster than 50 femtoseconds. As a
proof-of-principle application of this ultrafast photodetector, we use graphene
to directly measure, electrically, the pulse duration of a sub-50 femtosecond
laser pulse. The observation that carrier heating is ultrafast suggests that
energy from absorbed photons can be efficiently transferred to carrier heat. To
study this, we examine the spectral response and find a constant spectral
responsivity between 500 and 1500 nm. This is consistent with efficient
electron heating. These results are promising for ultrafast femtosecond and
broadband photodetector applications.Comment: 6 pages, 4 figure
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