arXiv subjects

G. Simpson

Publications and source records attributed to G. Simpson.

8 recordsLinked to original sources

arXiv2024

The fast committor machine: Interpretable prediction with kernels

In the study of stochastic systems, the committor function describes the probability that a system starting from an initial configuration $x$ will reach a set $B$ before a set $A$. This paper introduces an efficient and interpretable algorithm for approximating the committor, called the "fast committor machine" (FCM). The FCM uses simulated trajectory data to build a kernel-based model of the committor. The kernel function is constructed to emphasize low-dimensional subspaces that optimally describe the $A$ to $B$ transitions. The coefficients in the kernel model are determined using randomized linear algebra, leading to a runtime that scales linearly in the number of data points. In numerical experiments involving a triple-well potential and alanine dipeptide, the FCM yields higher accuracy and trains more quickly than a neural network with the same number of parameters. The FCM is also more interpretable than the neural net.

math.NA↗

arXiv2022

Weighted ensemble: Recent mathematical developments

The weighted ensemble (WE) method, an enhanced sampling approach based on periodically replicating and pruning trajectories in a set of parallel simulations, has grown increasingly popular for computational biochemistry problems, due in part to improved hardware and the availability of modern software. Algorithmic and analytical improvements have also played an important role, and progress has accelerated in recent years. Here, we discuss and elaborate on the WE method from a mathematical perspective, highlighting recent results which have begun to yield greater computational efficiency. Notable among these innovations are variance reduction approaches that optimize trajectory management for systems of arbitrary dimensionality.

physics.comp-ph↗

arXiv2021

Measurement of relative isotopic yield distribution of even-even fission fragments from $^{235}$U($n_{th}$,$f$) following $\gamma$ ray spectroscopy

A detailed investigation on the relative isotopic distributions has been carried out for the first time in case of even-even correlated fission fragments for the $^{235}$U($n_{th}$,$f$) fission reaction. High-statistics data were obtained in a prompt $\gamma$ ray spectroscopy measurement during the EXILL campaign at ILL, Grenoble, France. The extensive off-line analysis of the coincidence data have been carried out using four different coincidence methods. Combining the results from 2-dimensional $\gamma-\gamma$ and 3-dimensional $\gamma-\gamma-\gamma$ coincidence analysis, a comprehensive picture of the relative isotopic yield distributions of the even-even neutron-rich fission fragments has emerged. The experimentally observed results have been substantiated by the theoretical calculations based on a novel approach of isospin conservation, and a reasonable agreement has been obtained. The calculations following the semi-empirical GEF model have also been carried out. The results from the GEF model calculations are found to be in fair agreement with the experimental results.

nucl-ex↗

arXiv2020

Low-spin particle/hole-core excitations in $^{41,47,49}$Ca isotopes studied by cold-neutron capture reactions

We present recent results on the structure of the one-valence-particle $^{41}$Ca and $^{49}$Ca, and one-valence-hole $^{47}$Ca, nuclei. The isotopes of interest were populated via the cold-neutron capture reactions $^{40}$Ca(n,$\gamma$), $^{48}$Ca(n,$\gamma$) and $^{46}$Ca(n,$\gamma$), respectively. The experiments were performed at the Institut Laue-Langevin, within the EXILL campaign, which employed a large array of HPGe detectors. The $\gamma$ decay and level schemes of these nuclei were investigated by $\gamma$-ray coincidence relationships, leading to the identification of 41, 10, and 6 new transitions in $^{41}$Ca, $^{47}$Ca, and $^{49}$Ca, respectively. Branching ratios and intensities were extracted for the $\gamma$ decay from each state, and $\gamma$-ray angular correlations were performed to establish a number of transition multipolarities and mixing ratios, thus helping in the spin assignment of the states. The experimental findings are discussed along with microscopic, self-consistent beyond-mean-field calculations performed with the Hybrid Configuration Mixing model, based on a Skyrme SkX Hamiltonian. The latter suggests that a fraction of the low-spin states of the $^{41}$Ca, $^{49}$Ca, and $^{47}$Ca nuclei is characterized by the coexistence of either 2p-1h and 1p-2h excitations, or couplings between single-particle/hole degrees of freedom and collective vibrations (phonons) of the doubly-magic "core".

nucl-ex↗

arXiv2016

The mutable nature of particle-core excitations with spin in the one-valence-proton nucleus 133Sb

The gamma-ray decay of excited states of the one-valence-proton nucleus 133Sb has been studied using cold-neutron induced fission of 235U and 241Pu targets, during the EXILL campaign at the ILL reactor in Grenoble. By using a highly efficient HPGe array, coincidences between gamma-rays prompt with the fission event and those delayed up to several tens of microseconds were investigated, allowing to observe, for the first time, high-spin excited states above the 16.6 micros isomer. Lifetimes analysis, performed by fast-timing techniques with LaBr3(Ce) scintillators, reveals a difference of almost two orders of magnitude in B(M1) strength for transitions between positive-parity medium-spin yrast states. The data are interpreted by a newly developed microscopic model which takes into account couplings between core excitations (both collective and non-collective) of the doubly magic nucleus 132Sn and the valence proton, using the Skyrme effective interaction in a consistent way. The results point to a fast change in the nature of particle-core excitations with increasing spin.

nucl-ex↗

arXiv2015

Analysis of estimators for adaptive Kinetic Monte Carlo

Adaptive Kinetic Monte Carlo combines the simplicity of Kinetic Monte Carlo (KMC) with a Molecular Dynamics (MD) based saddle point search algorithm in order to simulate metastable systems. Key to making Adaptive KMC effective is a stopping criterion for the saddle point search. In this work, we examine a recent criterion, due to S. Chill and G. Henkelman, that is based on the fraction of total reaction rate found instead of the fraction of observed saddles. The criterion uses the Eyring-Kramers law to estimate the reaction rate at the MD search temperature. We also consider a related criterion that remains valid when the Eyring-Kramers law is not. We examine the mathematical properties of both estimators and prove their mean square errors are well behaved, vanishing as the simulation continues to run.

math-ph↗

arXiv2009

Numerical simulations of the energy- supercritical Nonlinear Schrödinger equation

We present numerical simulations of the defocusing nonlinear Schrodinger (NLS) equation with an energy supercritical nonlinearity. These computations were motivated by recent works of Kenig-Merle and Kilip-Visan who considered some energy supercritical wave equations and proved that if the solution is {a priori} bounded in the critical Sobolev space (i.e. the space whose homogeneous norm is invariant under the scaling leaving the equation invariant), then it exists for all time and scatters. In this paper, we numerically investigate the boundedness of the $H^2$-critical Sobolev norm for solutions of the NLS equation in dimension five with quintic nonlinearity. We find that for a class of initial conditions, this norm remains bounded, the solution exists for long time, and scatters.

math.AP↗

arXiv2009

A system of ODEs for a Perturbation of a Minimal Mass Soliton

We study soliton solutions to a nonlinear Schrodinger equation with a saturated nonlinearity. Such nonlinearities are known to possess minimal mass soliton solutions. We consider a small perturbation of a minimal mass soliton, and identify a system of ODEs similar to those from Comech and Pelinovsky (2003), which model the behavior of the perturbation for short times. We then provide numerical evidence that under this system of ODEs there are two possible dynamical outcomes, which is in accord with the conclusions of Pelinovsky, Afanasjev, and Kivshar (1996). For initial data which supports a soliton structure, a generic initial perturbation oscillates around the stable family of solitons. For initial data which is expected to disperse, the finite dimensional dynamics follow the unstable portion of the soliton curve.

nlin.PS↗