Related papers: A random batch Ewald method for particle systems w…
Coulomb interactions are present in a wide variety of all-atom force fields. Spherical truncations of these interactions permit fast simulations but are problematic due to their incorrect thermodynamics. Herein we demonstrate that simple…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
The Bethe-Salpeter equation (BSE) is currently the state of the art in the description of neutral electron excitations in both solids and large finite systems. It is capable of accurately treating charge-transfer excitations that present…
We proposed a new technique to accelerate sampling methods for solving difficult optimization problems. Our method investigates the intrinsic connection between posterior distribution sampling and optimization with Langevin dynamics, and…
In past decades, enormous effort has been expended to develop algorithms and even to construct special-purpose computers in order to efficiently evaluate total energies and forces for long-range-interacting particle systems, with the…
Near-term quantum computers provide a promising platform for finding ground states of quantum systems, which is an essential task in physics, chemistry, and materials science. Near-term approaches, however, are constrained by the effects of…
We propose a new route to accelerate molecular dynamics through the use of velocity jump processes allowing for an adaptive time-step specific to each atom-atom pair (2-body) interactions. We start by introducing the formalism of the new…
Long-range interactions play a central role in electron transport. At the same time, they present a challenge for direct computer simulations, since sufficiently large portions of the bath have to be included in the computation to…
In a previous publication we demonstrated that the stable and unstable equilibrium states of prismatic Coulomb actuated Euler-Bernoulli micro-beams, clamped at both ends, can successfully be simulated combining finite element analysis (FEM)…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
We demonstrate experimental implementation of robust phase estimation (RPE) to learn the phases of X and Y rotations on a trapped $\textrm{Yb}^+$ ion qubit. We estimate these phases with uncertainties less than $4\cdot10^{-4}$ radians using…
We compute analytically the statistics of the Renyi and von Neumann entropies (standard measures of entanglement), for a random pure state in a large bipartite quantum system. The full probability distribution is computed by first mapping…
In this paper we present a frequentist-Bayesian hybrid method for estimating covariances of unfolded distributions using pseudo-experiments. The method is compared with other covariance estimation methods using the unbiased Rao-Cramer bound…
The VQE algorithm is applied to the problem of finding the ground state of a lattice model with on-site Coulomb repulsion, nearest-neighbor hopping, and on-site sd-interaction. We compare the performance of several ansatze, including…
Randomized benchmarking (RB) is a widely used method for estimating the average fidelity of gates implemented on a quantum computing device. The stochastic error of the average gate fidelity estimated by RB depends on the sampling strategy…
In this paper, we consider an importance sampling problem for a certain rare-event simulations involving the behavior of a diffusion process pertaining to a chain of distributed systems with random perturbations. We also assume that the…
Spatial reaction-diffusion models have been employed to describe many emergent phenomena in biological systems. The modelling technique most commonly adopted in the literature implements systems of partial differential equations (PDEs),…
We calculate the probabilities to find systems of reacting particles in states which largely deviate from typical behavior. The rare event statistics is obtained from the master equation which describes the dynamics of the probability…
We derive a class of multi-species aggregation-diffusion systems from stochastic interacting particle systems via relative entropy method with quantitative bounds. We show an algebraic $L^1$-convergence result using moderately interacting…
The existing literature on stochastic simulation of chemical reaction networks has a tendency to move as quickly as possible to the abstract formulation of the stochastic dynamics in terms of probabilities based on the concept of the…