Related papers: LaBonte's method revisited: An effective steepest …
The minimum energy path (MEP) describes the mechanism of reaction, and the energy barrier along the path can be used to calculate the reaction rate in thermal systems. The nudged elastic band (NEB) method is one of the most commonly used…
In this paper, we propose an optimization selection methodology for the ubiquitous sparse matrix-vector multiplication (SpMV) kernel. We propose two models that attempt to identify the major performance bottleneck of the kernel for every…
In this paper we show how to accelerate randomized coordinate descent methods and achieve faster convergence rates without paying per-iteration costs in asymptotic running time. In particular, we show how to generalize and efficiently…
We propose a three-dimensional micromagnetic model that dynamically solves the Landau-Lifshitz-Gilbert equation coupled to the full spin-diffusion equation. In contrast to previous methods, we solve for the magnetization dynamics and the…
In this paper, a sequential search method for finding the global minimum of an objective function is presented, The descent gradient search is repeated until the global minimum is obtained. The global minimum is located by a process of…
Norm-constrained linear minimization oracle (LMO)-based optimizers such as spectral gradient descent and Muon are attractive in large-scale learning, but extending them to manifold-constrained problems is nontrivial and often leads to…
We study the iterative methods for large moment systems derived from the linearized Boltzmann equation. By Fourier analysis, it is shown that the direct application of the block symmetric Gauss-Seidel (BSGS) method has slower convergence…
In this paper, we develop an asymptotic-preserving dynamical low-rank method for the multiscale linear kinetic transport equation. The proposed scheme is unconditionally stable in the diffusive regime while preserving the correct asymptotic…
Optimization techniques are at the core of many scientific and engineering disciplines. The steepest descent methods play a foundational role in this area. In this paper we studied a generalized steepest descent method on Riemannian…
We present and analyze two stabilized finite element methods for solving numerically the Poisson--Nernst--Planck equations. The stabilization we consider is carried out by using a shock detector and a discrete graph Laplacian operator for…
In this work, we introduce a selective and scalable extension of the multi-step Rayleigh-Schrodinger and Brillouin-Wigner perturbative scheme (see arXiv:2408.16505), designed to efficiently access the low-energy spectrum of molecular…
When minimizing a multiobjective optimization problem (MOP) using multiobjective gradient descent methods, the imbalances among objective functions often decelerate the convergence. In response to this challenge, we propose two types of the…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
A new Levenberg--Marquardt (LM) method for solving nonlinear least squares problems with convex constraints is described. Various versions of the LM method have been proposed, their main differences being in the choice of a damping…
We consider the maximum-a-posteriori inference problem in discrete graphical models and study solvers based on the dual block-coordinate ascent rule. We map all existing solvers in a single framework, allowing for a better understanding of…
Exotic behaviour of mechanical metamaterials often relies on an internal transformation of the underlying microstructure triggered by its local instabilities, rearrangements, and rotations. Depending on the presence and magnitude of such a…
In this paper we develop random block coordinate gradient descent methods for minimizing large scale linearly constrained separable convex problems over networks. Since we have coupled constraints in the problem, we devise an algorithm that…
We propose an accelerated meta-algorithm, which allows to obtain accelerated methods for convex unconstrained minimization in different settings. As an application of the general scheme we propose nearly optimal methods for minimizing…
We explore an explicit link between stochastic gradient descent using common batching strategies and splitting methods for ordinary differential equations. From this perspective, we introduce a new minibatching strategy (called Symmetric…
We present a general finite element linearized Landau-Lifshitz-Gilbert equation (LLGE) solver for magnetic systems under weak time-harmonic excitation field. The linearized LLGE is obtained by assuming a small deviation around the…