相关论文: Error estimate of the u-series method for molecula…
We propose a hybrid approach to simulate quantum many body dynamics by combining Trotter based quantum algorithm with classical dynamic mode decomposition. The interest often lies in estimating observables rather than explicitly obtaining…
We present a new method, in the following called MMM2D, to accurately calculate the electrostatic energy and forces on charges being distributed in a two dimensional periodic array of finite thickness. It is not based on an Ewald summation…
A quantum Monte Carlo algorithm for the transverse Ising model with arbitrary short- or long-range interactions is presented. The algorithm is based on sampling the diagonal matrix elements of the power series expansion of the density…
Large ensembles of points with Coulomb interactions arise in various settings of condensed matter physics, classical and quantum mechanics, statistical mechanics, random matrices and even approximation theory, and give rise to a variety of…
Brent and McMillan introduced in 1980 a new algorithm for the computation of Euler's constant $\gamma$, based on the use of the Bessel functions I\_0(x) and K\_0(x). It is the fastest known algorithm for the computation of $\gamma$. The…
We construct examples of degree-two U- and V-statistics of $n$ i.i.d.~heavy-tailed random vectors in $\mathbb{R}^{d(n)}$, whose $\nu$-th moments exist for ${\nu > 2}$, and provide tight bounds on the error of approximating both statistics…
A major challenge in developing quantum computing technologies is to accomplish high precision tasks by utilizing multiplex optimization approaches, on both the physical system and algorithm levels. Loss functions assessing the overall…
Efficient simulation of many-body quantum systems is central to advances in physics, chemistry, and quantum computing, with a key question being whether the simulation cost scales polynomially with the system size. In this work, we analyze…
An algorithm of searching a zero of an unknown undimensional function is considered, measured at a point x with some error. The step sizes are random positive values and are calculated according to the rule: if two consecutive iterations…
In this paper, the Slater integrals for a screened Coulomb interaction of the the Yukawa form are calculated and by fitting the Thomas-Fermi wavevector, good agreement is obtained with experiment for the multiplet spectra of $Pr^{3+}$ and…
The efficient management of large-scale queueing networks is critical for a variety of sectors, including healthcare, logistics, and customer service, where system performance has profound implications for operational effectiveness and cost…
The rapid development of pretrained Machine Learning Interatomic Potentials (MLIPs) that cover a wide range of molecular species has made it challenging to select the best model for a given application. We benchmark 15 pretrained MLIPs,…
We present methods for interpolating between the 1-D flux power spectrum of the Lyman-$\alpha$ forest, as output by cosmological hydrodynamic simulations. Interpolation is necessary for cosmological parameter estimation due to the limited…
For a simple model of mutually interacting qubits it is shown how the errors induced by mutual interactions can be eliminated using concatenated coding. The model is solved exactly for arbitrary interaction strength, for two well-known…
The extended Lagrangian molecular dynamics (XLMD) method provides a useful framework for reducing the computational cost of a class of molecular dynamics simulations with constrained latent variables. The XLMD method relaxes the constraints…
Determining the structure and following the structural evolution of molecules undergoing chemical reactions is one of the key goals of ultrafast molecular physics and chemistry. Recently, Coulomb explosion imaging has emerged as a promising…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several new XLMD schemes have been proposed and tested on several…
We study the so-called two-time-scale stochastic approximation, a simulation-based approach for finding the roots of two coupled nonlinear operators. Our focus is to characterize its finite-time performance in a Markov setting, which often…
The mean field variational Bayes (VB) algorithm implemented in Stan is relatively fast and efficient, making it feasible to produce model-estimated official statistics on a rapid timeline. Yet, while consistent point estimates of parameters…