9,022 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
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
Various strategies to implement efficiently QMC simulations for large
chemical systems are presented. These include: i.) the introduction of an
efficient algorithm to calculate the computationally expensive Slater matrices.
This novel scheme is based on the use of the highly localized character of
atomic Gaussian basis functions (not the molecular orbitals as usually done),
ii.) the possibility of keeping the memory footprint minimal, iii.) the
important enhancement of single-core performance when efficient optimization
tools are employed, and iv.) the definition of a universal, dynamic,
fault-tolerant, and load-balanced computational framework adapted to all kinds
of computational platforms (massively parallel machines, clusters, or
distributed grids). These strategies have been implemented in the QMC=Chem code
developed at Toulouse and illustrated with numerical applications on small
peptides of increasing sizes (158, 434, 1056 and 1731 electrons). Using 10k-80k
computing cores of the Curie machine (GENCI-TGCC-CEA, France) QMC=Chem has been
shown to be capable of running at the petascale level, thus demonstrating that
for this machine a large part of the peak performance can be achieved.
Implementation of large-scale QMC simulations for future exascale platforms
with a comparable level of efficiency is expected to be feasible
Adaptive and Recursive Time Relaxed Monte Carlo methods for rarefied gas dynamics
Recently a new class of Monte Carlo methods, called Time Relaxed Monte Carlo
(TRMC), designed for the simulation of the Boltzmann equation close to fluid
regimes have been introduced. A generalized Wild sum expansion of the solution
is at the basis of the simulation schemes. After a splitting of the equation
the time discretization of the collision step is obtained from the Wild sum
expansion of the solution by replacing high order terms in the expansion with
the equilibrium Maxwellian distribution; in this way speed up of the methods
close to fluid regimes is obtained by efficiently thermalizing particles close
to the equilibrium state. In this work we present an improvement of such
methods which allows to obtain an effective uniform accuracy in time without
any restriction on the time step and subsequent increase of the computational
cost. The main ingredient of the new algorithms is recursivity. Several
techniques can be used to truncate the recursive trees generated by the schemes
without deteriorating the accuracy of the numerical solution. Techniques based
on adaptive strategies are presented. Numerical results emphasize the gain of
efficiency of the present simulation schemes with respect to standard DSMC
methods
Fast Monte Carlo Simulation for Patient-specific CT/CBCT Imaging Dose Calculation
Recently, X-ray imaging dose from computed tomography (CT) or cone beam CT
(CBCT) scans has become a serious concern. Patient-specific imaging dose
calculation has been proposed for the purpose of dose management. While Monte
Carlo (MC) dose calculation can be quite accurate for this purpose, it suffers
from low computational efficiency. In response to this problem, we have
successfully developed a MC dose calculation package, gCTD, on GPU architecture
under the NVIDIA CUDA platform for fast and accurate estimation of the x-ray
imaging dose received by a patient during a CT or CBCT scan. Techniques have
been developed particularly for the GPU architecture to achieve high
computational efficiency. Dose calculations using CBCT scanning geometry in a
homogeneous water phantom and a heterogeneous Zubal head phantom have shown
good agreement between gCTD and EGSnrc, indicating the accuracy of our code. In
terms of improved efficiency, it is found that gCTD attains a speed-up of ~400
times in the homogeneous water phantom and ~76.6 times in the Zubal phantom
compared to EGSnrc. As for absolute computation time, imaging dose calculation
for the Zubal phantom can be accomplished in ~17 sec with the average relative
standard deviation of 0.4%. Though our gCTD code has been developed and tested
in the context of CBCT scans, with simple modification of geometry it can be
used for assessing imaging dose in CT scans as well.Comment: 18 pages, 7 figures, and 1 tabl
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