Search results for "physics.comp-ph"
showing 10 items of 115 documents
Dynamical coexistence in moderately polydisperse hard-sphere glasses
2020
We perform extensive numerical simulations of a paradigmatic model glass former, the hard-sphere fluid with 10% polydispersity. We sample from the ensemble of trajectories with fixed observation time, whereby single trajectories are generated by event-driven molecular dynamics. We show that these trajectories can be characterized in terms of the local structure, and we find a dynamical-structural (active-inactive) phase transition between two dynamical phases: one dominated by liquidlike trajectories with a low degree of local order and one dominated by glassylike trajectories with a high degree of local order. We show that both phases coexist and are separated by a spatiotemporal interface…
Brownian dynamics simulations with hard-body interactions: Spherical particles
2012
A novel approach to account for hard-body interactions in (overdamped) Brownian dynamics simulations is proposed for systems with non-vanishing force fields. The scheme exploits the analytically known transition probability for a Brownian particle on a one-dimensional half-line. The motion of a Brownian particle is decomposed into a component that is affected by hard-body interactions and into components that are unaffected. The hard-body interactions are incorporated by replacing the affected component of motion by the evolution on a half-line. It is discussed under which circumstances this approach is justified. In particular, the algorithm is developed and formulated for systems with spa…
Single device offset-free magnetic field sensing principle with tunable sensitivity and linear range based on spin-orbit-torques
2023
We propose a novel device concept using spin-orbit-torques to realize a magnetic field sensor, where we eliminate the sensor offset using a differential measurement concept. We derive a simple analytical formulation for the sensor signal and demonstrate its validity with numerical investigations using macrospin simulations. The sensitivity and the measurable linear sensing range in the proposed concept can be tuned by either varying the effective magnetic anisotropy or by varying the magnitude of the injected currents. We show that undesired perturbation fields normal to the sensitive direction preserve the zero-offset property and only slightly modulate the sensitivity of the proposed sens…
Long-range interactions and the sign of natural amplitudes in two-electron systems
2013
In singlet two-electron systems the natural occupation numbers of the one-particle reduced density matrix are given as squares of the natural amplitudes which are defined as the expansion coefficients of the two-electron wave function in a natural orbital basis. In this work we relate the sign of the natural amplitudes to the nature of the two-body interaction. We show that long-range Coulomb-type interactions are responsible for the appearance of positive amplitudes and give both analytical and numerical examples that illustrate how the long-distance structure of the wave function affects these amplitudes. We further demonstrate that the amplitudes show an avoided crossing behavior as func…
Simulation of many-qubit quantum computation with matrix product states
2006
Matrix product states provide a natural entanglement basis to represent a quantum register and operate quantum gates on it. This scheme can be materialized to simulate a quantum adiabatic algorithm solving hard instances of a NP-Complete problem. Errors inherent to truncations of the exact action of interacting gates are controlled by the size of the matrices in the representation. The property of finding the right solution for an instance and the expected value of the energy are found to be remarkably robust against these errors. As a symbolic example, we simulate the algorithm solving a 100-qubit hard instance, that is, finding the correct product state out of ~ 10^30 possibilities. Accum…
GPU accelerated Monte Carlo simulations of lattice spin models
2011
We consider Monte Carlo simulations of classical spin models of statistical mechanics using the massively parallel architecture provided by graphics processing units (GPUs). We discuss simulations of models with discrete and continuous variables, and using an array of algorithms ranging from single-spin flip Metropolis updates over cluster algorithms to multicanonical and Wang-Landau techniques to judge the scope and limitations of GPU accelerated computation in this field. For most simulations discussed, we find significant speed-ups by two to three orders of magnitude as compared to single-threaded CPU implementations.
Stochastic Galerkin method for cloud simulation
2018
AbstractWe develop a stochastic Galerkin method for a coupled Navier-Stokes-cloud system that models dynamics of warm clouds. Our goal is to explicitly describe the evolution of uncertainties that arise due to unknown input data, such as model parameters and initial or boundary conditions. The developed stochastic Galerkin method combines the space-time approximation obtained by a suitable finite volume method with a spectral-type approximation based on the generalized polynomial chaos expansion in the stochastic space. The resulting numerical scheme yields a second-order accurate approximation in both space and time and exponential convergence in the stochastic space. Our numerical results…
Local Granger causality
2021
Granger causality is a statistical notion of causal influence based on prediction via vector autoregression. For Gaussian variables it is equivalent to transfer entropy, an information-theoretic measure of time-directed information transfer between jointly dependent processes. We exploit such equivalence and calculate exactly the 'local Granger causality', i.e. the profile of the information transfer at each discrete time point in Gaussian processes; in this frame Granger causality is the average of its local version. Our approach offers a robust and computationally fast method to follow the information transfer along the time history of linear stochastic processes, as well as of nonlinear …
Real-time computation of parameter fitting and image reconstruction using graphical processing units
2016
Abstract In recent years graphical processing units (GPUs) have become a powerful tool in scientific computing. Their potential to speed up highly parallel applications brings the power of high performance computing to a wider range of users. However, programming these devices and integrating their use in existing applications is still a challenging task. In this paper we examined the potential of GPUs for two different applications. The first application, created at Paul Scherrer Institut (PSI), is used for parameter fitting during data analysis of μ SR (muon spin rotation, relaxation and resonance) experiments. The second application, developed at ETH, is used for PET (Positron Emission T…
Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations
2019
Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility for the extra electron to delocalize. Alternatively, a recent approach exploiting DFT evaluations of total energies on electronic densities optimized at the Hartree-Fock (HF) level has been reported, showing that the self-interaction-free HF densities are able to lead to an improved description of the additional electron, returning affinities in close agreement with the experiments. Nonetheless, such an approach can fail when the HF densitie…