Related papers: Superscalability of the random batch Ewald method
We develop a quantum algorithm for estimating the free energy as well as the total Gibbs state of interacting quantum Coulomb gases and molecular systems in dimensions $d \in \{2,3\}$ at finite temperature. These systems lie beyond the…
To simulate plasma phenomena, large-scale computational resources have been employed in developing high-precision and high-resolution plasma simulations. One of the main obstacles in plasma simulations is the requirement of computational…
Quantum computers could potentially simulate the dynamics of systems such as polyatomic molecules on a much larger scale than classical computers. We investigate a general quantum computational algorithm that simulates the time evolution of…
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…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
Charged systems interacting via Coulomb forces can be efficiently simulated by introducing a local, diffusing degree of freedom for the electric field. This paper formulates the continuum electrodynamic equations corresponding to the…
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore…
By extending the concept of Euler-angle rotations to more than three dimensions, we develop the systematics under rotations in higher-dimensional space for a novel set of hyperspherical harmonics. Applying this formalism, we determine all…
We introduce a Monte-Carlo algorithm for the simulation of charged particles moving in the continuum. Electrostatic interactions are not instantaneous as in conventional approaches, but are mediated by a constrained, diffusing electric…
The Coulomb logarithm often enters various plasma models and simulation methods for computing the transport and relaxation properties of plasmas. Traditionally, a classical pair collision picture was used to calculate the Coulomb logarithm…
In sandstorms and thunderclouds, turbulence-induced collisions between solid particles and ice crystals lead to inevitable triboelectrification. The charge segregation is usually size-dependent, with small particles charged negatively and…
Randomized algorithms are crucial subroutines in quantum computing, but the requirement to execute many types of circuits on a real quantum device has been challenging to their extensive implementation. In this study, we propose an…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
Non-covalent interactions are a key ingredient to determine the structure, stability, and dynamics of materials, molecules, and biological complexes. However, accurately capturing these interactions is a complex quantum many-body problem,…
An efficient parallelization approach to simulate optical properties of ensembles of quantum emitters in realistic electromagnetic environments is considered. It relies on balancing computing load of utilized processors and is built into…
Quantum simulators have made a remarkable progress towards exploring the dynamics of many-body systems, many of which offer a formidable challenge to both theoretical and numerical methods. While state-of-the-art quantum simulators are in…
Molecular Dynamics (MD) simulations play a central role in physics-driven drug discovery. MD applications often use the Particle Mesh Ewald (PME) algorithm to accelerate electrostatic force computations, but efficient parallelization has…
We develop a Monte Carlo wave function algorithm for the quantum linear Boltzmann equation, a Markovian master equation describing the quantum motion of a test particle interacting with the particles of an environmental background gas. The…
A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…