Related papers: Superscalability of the random batch Ewald method
In this article we introduce a novel coupled algorithm for massively parallel direct numerical simulations of electrophoresis in microfluidic flows. This multiphysics algorithm employs an Eulerian description of fluid and ions, combined…
To evaluate electrostatics interactions, Molecular dynamics (MD) simulations rely on Particle Mesh Ewald (PME), an O(Nlog(N)) algorithm that uses Fast Fourier Transforms (FFTs) or, alternatively, on O(N) Fast Multipole Methods (FMM)…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…
The method of screening and renormalization is used to include the Coulomb interaction between the charged particles in the momentum-space description of three- and four-body nuclear reactions. The necessity for the renormalization of the…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
In a recent letter [Phys. Rev. Lett. {\bf 100}, 164101 (2008)] and within the context of quantized chaotic billiards, random plane wave and semiclassical theoretical approaches were applied to an example of a relatively new class of…
We introduce an algorithm that is able to find the facets of Coulomb diamonds in quantum dot arrays. We simulate these arrays using the constant-interaction model, and rely only on one-dimensional raster scans (rays) to learn a model of the…
Molecular Dynamics (MD) codes predict the fundamental properties of matter by following the trajectories of a collection of interacting model particles. To exploit diverse modern manycore hardware, efficient codes must use all available…
We have extended the multilevel summation (MLS) method, originally developed to evaluate long-range Coulombic interactions in molecular dynamics (MD) simulations [Skeel et al., J. Comput. Chem., 23, 673 (2002)], to handle dispersion…
Here, a dichotomy of particles and waves is employed in a quantum Monte Carlo calculation of interacting electrons. Through the creation and propagation of concurrent stochastic ensembles of walkers in physical space and in Hilbert space…
Quantum-mechanical methods are widely used for understanding molecular interactions throughout biology, chemistry, and materials science. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple…
Simulating charged many-body systems has been a computational demanding task due to the long-range nature of electrostatic interaction. For the multi-scale model of electrolytes which combines the strengths of atomistic/continuum…
The formalism developed in Refs.~\cite{Guo:2023ecc,Guo:2024zal,Guo:2024pvt} that relates the integrated correlation functions for a trapped system to the infinite volume scattering phase shifts through a weighted integral is further…
The role of Coulomb interaction between the mobile particles in ionic conductors is still under debate. To clarify this aspect we perform Monte Carlo simulations on two simple lattice models (Counter Ion Model and Random Energy Model) which…
We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
The simulation of large-scale classical systems in exponentially small space on quantum computers has gained attention. The prior work demonstrated that a quantum algorithm offers an exponential speedup over any classical algorithm in…
Binary-pairing Monte-Carlo methods are widely used in particle-in-cell codes to capture effects of small angle Coulomb collisions. These methods preserve momentum and energy exactly when the simulation particles have equal weights. However,…
Machine learning interatomic potentials (MLIPs) provide a computationally efficient alternative to quantum mechanical simulations for predicting material properties. Message-passing graph neural networks, commonly used in these MLIPs, rely…