相关论文: Error estimate of the u-series method for molecula…

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the…

Quasi-2D Coulomb systems are of fundamental importance and have attracted much attention in many areas nowadays. Their reduced symmetry gives rise to interesting collective behaviors, but also brings great challenges for particle-based…

To minimise systematic errors in Monte Carlo simulations of charged particles, long range electrostatic interactions have to be calculated accurately and efficiently. Standard approaches, such as Ewald summation or the naive application of…

The evaluation of Coulomb forces is a difficult task. The summations that are involved converge only conditionally and care has to be taken in selecting the appropriate procedure to define the limits. The Ewald method is a standard method…

Ideally, binary-collision algorithms conserve kinetic momentum and energy. In practice, the finite size of collision cells and the finite difference in the particle locations affect the conservation properties. In the present work, we…

To simulate bosons on a qubit- or qudit-based quantum computer, one has to regularize the theory by truncating infinite-dimensional local Hilbert spaces to finite dimensions. In the search for practical quantum applications, it is important…

For a theoretical understanding of the reactivity of complex chemical systems, relative energies of stationary points on potential energy hypersurfaces need to be calculated to high accuracy. Due to the large number of intermediates present…

In computational molecular science, calculation of electrostatic interactions involving charged atoms - the strongest interactions in condensed phases, is a major bottleneck. We propose a quantum-classical algorithm for fast, yet, accurate…

We perform an error analysis for numerical approximation methods of continuous time Markov chain models commonly found in the chemistry and biochemistry literature. The motivation for the analysis is to be able to compare the accuracy of…

Quantum many-body systems involving bosonic modes or gauge fields have infinite-dimensional local Hilbert spaces which must be truncated to perform simulations of real-time dynamics on classical or quantum computers. To analyze the…

An accurate treatment of Coulomb breakup reactions is presented by using both the Gaussian expansion method and the method of continuum discretized coupled channels. As $L^2$-type basis functions for describing bound- and continuum-states…

To facilitate the numerical analysis of particle methods, we derive truncation error estimates for the approximate operators in a generalized particle method. Here, a generalized particle method is defined as a meshfree numerical method…

The Fast Multipole Method (FMM) offers an acceleration for pairwise interaction calculation, known as $N$-body problems, from $\mathcal{O}(N^2)$ to $\mathcal{O}(N)$ with $N$ particles. This has brought dramatic increase in the capability of…

Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the…

We consider the development of Monte Carlo schemes for molecules with Coulomb interactions. We generalize the classic algorithms of Bird and Nanbu-Babovsky for rarefied gas dynamics to the Coulomb case thanks to the approximation introduced…

Measurements on near-term quantum processors are inevitably subject to hardware imperfections that lead to readout errors. Mitigation of such unavoidable errors is crucial to better explore and extend the power of near-term quantum…

In this work, we consider the error estimates and the long-time conservation or near-conservation of geometric structures, including energy, mass shell and phase-space volume, for four two-step symmetric methods applied to relativistic…

The random batch method provides an efficient algorithm for computing statistical properties of a canonical ensemble of interacting particles. In this work, we study the error estimates of the fully discrete random batch method, especially…

This paper provides an algorithm for simulating improper (or noncircular) complex-valued stationary Gaussian processes. The technique utilizes recently developed methods for multivariate Gaussian processes from the circulant embedding…

In this paper, we address the challenge of accurately calculating droplet/bubble properties (e.g., volume, number) in diffuse-interface two-phase flow simulations. Currently, flood-fill algorithms can truncate a significant portion of the…