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A fundamental problem in coding theory is the design of an efficient coding scheme that achieves the capacity of the additive white Gaussian (AWGN) channel. The main objective of this short note is to point out that by concatenating a…
All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…
Many binary systems of interest for gravitational-wave astronomy are orbited by a third distant body, which can considerably alter their relativistic dynamics. Precision computations are needed to understand the interplay between…
The deployment and training of neural networks on edge computing devices pose many challenges. The low memory nature of edge devices is often one of the biggest limiting factors encountered in the deployment of large neural network models.…
We prove that a solution of an elliptic operator with periodic coefficients behaves on large scales like an analytic function, in the sense of approximation by polynomials with periodic corrections. Equivalently, the constants in the…
Understanding the mechanisms of hydrogen embrittlement (HE) is essential for advancing next-generation high-strength steels, thereby motivating the development of highly accurate machine-learning interatomic potentials (MLIPs) for the Fe-H…
An efficient real space method is derived for the evaluation of the Madelung's potential of ionic crystals. The proposed method is an extension of the Evjen's method. It takes advantage of a general analysis for the potential convergence in…
Stochastic second-order methods achieve fast local convergence in strongly convex optimization by using noisy Hessian estimates to precondition the gradient. However, these methods typically reach superlinear convergence only when the…
We improve the space complexity of Karatsuba multiplication on a quantum computer from $O(n^{1.427})$ to $O(n)$ while maintaining $O(n^{\lg 3})$ gate complexity. We achieve this by ensuring recursive calls can add their outputs directly…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
In this paper methods for calculations of multi-center integrals of squared Coulomb potentials and Slater-type orbitals (STO) are derived. These integrals are necessary for accurate lower bounds to energy levels of molecular systems. All…
Exponential operator decompositions are an important tool in many fields of physics, for example, in quantum control, quantum computation, or condensed matter physics. In this work, we present a method for obtaining such decompositions,…
A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…
Anderson acceleration (AA) is widely used for accelerating the convergence of nonlinear fixed-point methods $x_{k+1}=q(x_{k})$, $x_k \in \mathbb{R}^n$, but little is known about how to quantify the convergence acceleration provided by AA.…
Calculating free energies is an important and notoriously difficult task for molecular simulations. The rapid increase in computational power has made it possible to probe increasingly complex systems, yet extracting accurate free energies…
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy similar to an explicit full-range evaluation of the exact…
This paper revisits the problem of computing empirical cumulative distribution functions (ECDF) efficiently on large, multivariate datasets. Computing an ECDF at one evaluation point requires $\mathcal{O}(N)$ operations on a dataset…
Simulating the dynamics of charged particles in quasi-two-dimensional (quasi-2D) nanoconfined systems presents a significant computational challenge due to the long-range nature of electrostatic interactions and the geometric anisotropy. To…
Out-of-time-ordered correlators (OTOCs) are of crucial importance for studying a wide variety of fundamental phenomena in quantum physics, ranging from information scrambling to quantum chaos and many-body localization. However, apart from…
The structure of many real-world optimization problems includes minimization of a nonlinear (or quadratic) functional subject to bound and singly linear constraints (in the form of either equality or bilateral inequality) which are commonly…