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M. A. Novotny

Publications and source records attributed to M. A. Novotny.

At least 55 records · Page 3Linked to original sources
arXiv2004

On the Evolution of Time Horizons in Parallel and Grid Simulations

We analyze the evolution of the local simulation times (LST) in Parallel Discrete Event Simulations. The new ingredients introduced are i) we associate the LST with the nodes and not with the processing elements, and 2) we propose to minimize the exchange of information between different processing elements by freezing the LST on the boundaries between processing elements for some time of processing and then releasing them by a wide-stream memory exchange between processing elements. Highlights of our approach are i) it keeps the highest level of processor time utilization during the algorithm evolution, ii) it takes a reasonable time for the memory exchange excluding the time-consuming and complicated process of message exchange between processors, and iii) the communication between processors is decoupled from the calculations performed on a processor. The effectiveness of our algorithm grows with the number of nodes (or threads). This algorithm should be applicable for any parallel simulation with short-range interactions, including parallel or grid simulations of partial differential equations.

cond-mat.stat-mech↗
arXiv2003

Low-temperature nucleation in a kinetic Ising model with soft stochastic dynamics

We study low-temperature nucleation in kinetic Ising models by analytical and simulational methods, confirming the general result for the average metastable lifetime, = A*exp(beta*Gamma) (beta = 1/kT) [E. Jordao Neves and R.H. Schonmann, Commun. Math. Phys. 137, 209 (1991)]. Contrary to common belief, we find that both A and Gamma depend significantly on the stochastic dynamic. In particular, for a ``soft'' dynamic, in which the effects of the interactions and the applied field factorize in the transition rates, Gamma does NOT simply equal the energy barrier against nucleation, as it does for the standard Glauber dynamic, which does not have this factorization property.

cond-mat.stat-mech↗
arXiv2003

Algorithms for faster and larger dynamic Metropolis simulations

In dynamic Monte Carlo simulations, using for example the Metropolis dynamic, it is often required to simulate for long times and to simulate large systems. We present an overview of advanced algorithms to simulate for larger times and to simulate larger systems. The longer-time algorithm focused on is the Monte Carlo with Absorbing Markov Chains (MCAMC) algorithm. It is applied to metastability of an Ising model on a small-world network. Simulations of larger systems often require the use of non-trivial parallelization. Non-trivial parallelization of dynamic Monte Carlo is shown to allow perfectly scalable algorithms, and the theoretical efficiency of such algorithms is described.

cond-mat.stat-mech↗
arXiv2003

Angular Dependence of Switching Properties in Single Fe Nanopillars

The continued increase in areal densities in magnetic recording makes it crucial to understand magnetization reversal in nanoparticles. We present finite-temperature micromagnetic simulations of hysteresis in Fe nanopillars with the long axis tilted at angles from 0 degrees to 90 degrees to the applied sinusoidal field. The field period is 15 ns, and the particle size is 9 x 9 x 150 nm. The system is discretized into a rectangular pillar of 7 x 7 x 101 spins each with uniform magnetization. At low angles, reversal begins at the endcaps and proceeds toward the center of the particle. At ninety degrees, reversal proceeds along the entire length of the particle (save at the ends). The switching field was observed to increase over the entire range of angles, consistent with recent experimental observations. A second, lower-resolution micromagnetic simulation with 1 x 1 x 17 spins, does not agree with experiment, but shows behavior very similar to that of the Stoner-Wohlfarth model of coherent rotation.

cond-mat.mtrl-sci↗
arXiv2003

Update statistics in conservative parallel discrete event simulations of asynchronous systems

We model the performance of an ideal closed chain of L processing elements that work in parallel in an asynchronous manner. Their state updates follow a generic conservative algorithm. The conservative update rule determines the growth of a virtual time surface. The physics of this growth is reflected in the utilization (the fraction of working processors) and in the interface width. We show that it is possible to nake an explicit connection between the utilization and the macroscopic structure of the virtual time interface. We exploit this connection to derive the theoretical probability distribution of updates in the system within an approximate model. It follows that the theoretical lower bound for the computational speed-up is s=(L+1)/4 for L>3. Our approach uses simple statistics to count distinct surface configuration classes consistent with the model growth rule. It enables one to compute analytically microscopic properties of an interface, which are unavailable by continuum methods.

cond-mat↗
arXiv2003

Projective Dynamics Analysis of Magnetization Reversal

The computational Projective Dynamics method is used to analyze simulations of magnetization reversal in nanoscale magnetic pillars. It is shown that this method can be used to determine the magnetizations corresponding to the metastable minimum and saddle point in the free energy, and the free-energy barrier associated with those points. For the nanopillars studied here, entropy is found to provide a significant contribution to the free-energy barrier which determines the reversal time scale.

cond-mat.stat-mech↗
arXiv2003

Virtual Time Horizon Control via Communication Network Design

We consider massively parallel discrete event simulations where the communication topology among the processing elements is a complex graph. In the case of regular topologies we review recent results on virtual time horizon management. First we analyze the computational scalability of the conservative massively parallel update scheme for discrete event simulations by using the analogy with a well-known surface growth model, then we show that a simple modification of the regular PE communication topology to a small-world topology will also ensure measurement scalability. This leads to a fully scalable parallel simulation for systems with asynchronous dynamics and short-range interactions. Finally, we present numerical results for the evolution of the virtual time horizon on scale-free Barabasi-Albert networks serving as communication topology among the processing elements.

cond-mat.stat-mech↗
arXiv2003

Electron Paramagnetic Resonance Linewidths and Lineshapes for the Molecular Magnets Fe8 and Mn12

We study theoretically Electron Paramagentic Resonance (EPR) linewidths for single crystals of the molecular magnets Fe$_8$ and Mn$_{12}$ as functions of energy eigenstates $M_s$, frequency, and temperature when a magnetic field along the easy axis is swept at fixed excitation frequency. This work was motivated by recent EPR experiments. To calculate the linewidths, we use density-matrix equations, including dipolar interactions and distributions of the uniaxial anisotropy parameter $D$ and the Landé $g$ factor. Our calculated linewidths agree well with the experimental data. We also examine the lineshapes of the EPR spectra due to local rotations of the magnetic anisotropy axes caused by defects in samples. Our preliminary results predict that this effect leads to asymmetry in the EPR spectra.

cond-mat↗
arXiv2003

Effects of D-strain, g-strain, and dipolar interactions on EPR linewidths of the molecular magnets Fe8 and Mn12

Electron paramagnetic resonance (EPR) measurements on single crystals of the molecular magnets Fe$_8$ and Mn$_{12}$ reveal complex nonlinearities in the linewidths as functions of energy eigenstate, frequency, and temperature. Using a density-matrix equation with distributions of the uniaxial anisotropy parameter $D$, the Landé $g$ factor, and dipolar interactions, we obtain linewidths in good agreement with experiments. Our study shows that the distribution in $D$ is common to the examined molecular magnets Fe$_8$ and Mn$_{12}$ regardless of the qualities of the samples. This could provide the basis for a proposed tunneling mechanism due to lattice defects. The distribution in $g$ is also quite significant for Mn$_{12}$.

cond-mat↗
arXiv2003

Role of dipolar and exchange interactions in the positions and widths of EPR transitions for the single-molecule magnets Fe8 and Mn12

We examine quantitatively the temperature dependence of the linewidths and line shifts in electron paramagnetic resonance experiments on single crystals of the single-molecule magnets Fe$_8$ and Mn$_{12}$, at fixed frequency, with an applied magnetic field along the easy axis. We include inter-molecular spin-spin interactions (dipolar and exchange) and distributions in both the uniaxial anisotropy parameter $D$ and the Landé $g$-factor. The temperature dependence of the linewidths and the line shifts are mainly caused by the spin-spin interactions. For Fe$_8$ and Mn$_{12}$, the temperature dependence of the calculated line shifts and linewidths agrees well with the trends of the experimental data. The linewidths for Fe$_8$ reveal a stronger temperature dependence than those for Mn$_{12}$, because for Mn$_{12}$ a much wider distribution in $D$ overshadows the temperature dependence of the spin-spin interactions. For Fe$_8$, the line-shift analysis suggests two competing interactions: a weak ferromagnetic exchange coupling between neighboring molecules and a longer-ranged dipolar interaction. This result could have implications for ordering in Fe$_8$ at low temperatures.

cond-mat↗
arXiv2003

Scaling analysis of a divergent prefactor in the metastable lifetime of a square-lattice Ising ferromagnet at low temperatures

We examine a square-lattice nearest-neighbor Ising quantum ferromagnet coupled to $d$-dimensional phonon baths. Using the density-matrix equation, we calculate the transition rates between configurations, which determines the specific dynamic. Applying the calculated stochastic dynamic in Monte Carlo simulations, we measure the lifetimes of the metastable state. As the magnetic field approaches $|H|/J=2$ at low temperatures, the lifetime prefactor diverges because the transition rates between certain configurations approaches zero under these conditions. Near $|H|/J=2$ and zero temperature, the divergent prefactor shows scaling behavior as a function of the field, temperature, and the dimension of the phonon baths. With proper scaling, the simulation data at different temperatures and for different dimensions of the baths collapse well onto two master curves, one for $|H|/J>2$ and one for $|H|/J<2$.

cond-mat.stat-mech↗
arXiv2003

Suppressing Roughness of Virtual Times in Parallel Discrete-Event Simulations

In a parallel discrete-event simulation (PDES) scheme, tasks are distributed among processing elements (PEs), whose progress is controlled by a synchronization scheme. For lattice systems with short-range interactions, the progress of the conservative PDES scheme is governed by the Kardar-Parisi-Zhang equation from the theory of non-equilibrium surface growth. Although the simulated (virtual) times of the PEs progress at a nonzero rate, their standard deviation (spread) diverges with the number of PEs, hindering efficient data collection. We show that weak random interactions among the PEs can make this spread nondivergent. The PEs then progress at a nonzero, near-uniform rate without requiring global synchronizations.

cond-mat.stat-mech↗
arXiv2003

Defects, Tunneling, and EPR Spectra of Single-Molecule Magnets

We examine theoretically electron paramagnetic resonance (EPR) lineshapes as functions of resonance frequency, energy level, and temperature for single crystals of three different kinds of single-molecule nanomagnets (SMMs): Mn$_{12}$ acetate, Fe$_8$Br, and the $S=9/2$ Mn$_4$ compound. We use a density-matrix equation and consider distributions in the uniaxial (second-order) anisotropy parameter $D$ and the $g$ factor, caused by possible defects in the samples. Additionally, weak intermolecular exchange and electronic dipole interactions are included in a mean-field approximation. Our calculated linewidths are in good agreement with experiments. We find that the distribution in $D$ is common to the three examined single-molecule magnets. This could provide a basis for a proposed tunneling mechanism due to lattice defects or imperfections. We also find that weak intermolecular exchange and dipolar interactions are mainly responsible for the temperature dependence of the lineshapes for all three SMMs, and that the intermolecular exchange interaction is more significant for Mn$_4$ than for the other two SMMs. This finding is consistent with earlier experiments and suggests the role of spin-spin relaxation processes in the mechanism of magnetization tunneling.

cond-mat.mtrl-sci↗
arXiv2002

Algorithmic scalability in globally constrained conservative parallel discrete event simulations of asynchronous systems

We consider parallel simulations for asynchronous systems employing L processing elements that are arranged on a ring. Processors communicate only among the nearest neighbors and advance their local simulated time only if it is guaranteed that this does not violate causality. In simulations with no constraints, in the infinite L-limit the utilization scales (Korniss et al, PRL 84, 2000); but, the width of the virtual time horizon diverges (i.e., the measurement phase of the algorithm does not scale). In this work, we introduce a moving window global constraint, which modifies the algorithm so that the measurement phase scales as well. We present results of systematic studies in which the system size (i.e., L and the volume load per processor) as well as the constraint are varied. The constraint eliminates the extreme fluctuations in the virtual time horizon, provides a bound on its width, and controls the average progress rate. The width of the window constraint can serve as a tuning parameter that, for a given volume load per processor, could be adjusted to optimize the utilization so as to maximize the efficiency. This result may find numerous applications in modeling the evolution of general spatially extended short-range interacting systems with asynchronous dynamics, including dynamic Monte Carlo studies.

cs.DC↗
arXiv2002

Rejection-free Monte Carlo Algorithms for Models with Continuous Degrees of Freedom

We construct a rejection-free Monte Carlo algorithm for a system with continuous degrees of freedom. We illustrate the algorithm by applying it to the classical three-dimensional Heisenberg model with canonical Metropolis dynamics. We obtain the lifetime of the metastable state following a reversal of the external magnetic field. Our rejection-free algorithm obtains results in agreement with a direct implementation of the Metropolis dynamic and requires orders of magnitude less computational time at low temperatures. The treatment is general and can be extended to other dynamics and other systems with continuous degrees of freedom.

cond-mat.stat-mech↗
arXiv2002

MCAMC: An Advanced Algorithm for Kinetic Monte Carlo Simulations: from Magnetization Switching to Protein Folding

We present the Monte Carlo with Absorbing Markov Chains (MCAMC) method for extremely long kinetic Monte Carlo simulations. The MCAMC algorithm does not modify the system dynamics. It is extremely useful for models with discrete state spaces when low-temperature simulations are desired. To illustrate the strengths and limitations of this algorithm we introduce a simple model involving random walkers on an energy landscape. This simple model has some of the characteristics of protein folding and could also be experimentally realizable in domain motion in nanoscale magnets. We find that even the simplest MCAMC algorithm can speed up calculations by many orders of magnitude. More complicated MCAMC simulations can gain further increases in speed by orders of magnitude.

cond-mat.mtrl-sci↗
arXiv2002

The Transition State in Magnetization Reversal

We consider a magnet with uniaxial anisotropy in an external magnetic field along the anisotropy direction, but with a field magnitude smaller than the coercive field. There are three representative magnetization configurations corresponding to three extrema of the free energy. The equilibrium and metastable configurations, which are magnetized approximately parallel and antiparallel to the applied field, respectively, both correspond to local free-energy minima. The third extremum configuration is the saddle point separating these minima. It is also called the transition state for magnetization reversal. The free-energy difference between the metastable and transition-state configurations determines the thermal stability of the magnet. However, it is difficult to determine the location of the transition state in both experiments and numerical simulations. Here it is shown that the computational Projective Dynamics method, applied to the time dependence of the total magnetization, can be used to determine the transition state. From large-scale micromagnetic simulations of a simple model of magnetic nanowires with no crystalline anisotropy, the magnetization associated with the transition state is found to be linearly dependent on temperature, and the free-energy barrier is found to be dominated by the entropic contribution at reasonable temperatures and external fields. The effect of including crystalline anisotropy is also discussed. Finally, the influence of the spin precession on the transition state is determined by comparison of the micromagnetic simulations to kinetic Monte Carlo simulations of precession-free (overdamped) dynamics.

cond-mat.stat-mech↗