Related papers: Polarizable Multipolar Molecular Dynamics Using Di…
We develop a new meshfree geometric multilevel (MGM) method for solving linear systems that arise from discretizing elliptic PDEs on surfaces represented by point clouds. The method uses a Poisson disk sampling-type technique for coarsening…
Computer modeling of multicellular systems has been a valuable tool for interpreting and guiding in vitro experiments relevant to embryonic morphogenesis, tumor growth, angiogenesis and, lately, structure formation following the printing of…
This article presents a new numerical scheme for the discretization of dissipative particle dynamics with conserved energy. The key idea is to reduce elementary pairwise stochastic dynamics (either fluctuation/dissipation or thermal…
We present an integrated multiscale framework that combines the Density Matrix Renormalization Group (DMRG) with a polarizable fluctuating-charge (FQ) force field for the simulation of electronic excited states in solution. The method…
The ensemble average of physical properties of molecules is closely related to the distribution of molecular conformations, and sampling such distributions is a fundamental challenge in physics and chemistry. Traditional methods like…
Conventional molecular dynamics (MD) simulations struggle when simulating particles with steeply varying interaction potentials, due to the need to use a very short time step. Here, we demonstrate that an event-driven Monte Carlo (EDMC)…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
Drude oscillator potentials are a popular and computationally efficient class of polarizable models that represent each polarizable atom as a positively charged Drude core harmonically bound to a negatively charged Drude shell. We show that…
We develop an efficient parallel multiscale method that bridges the atomistic and mesoscale regimes, from nanometer to micron and beyond, via concurrent coupling of atomistic simulation and mesoscopic dynamics. In particular, we combine an…
Interatomic potentials which accurately describe long-range electrostatics require atom-centred charges. One such method to determine these atom-centred charges from density functional theory (DFT) calculations is the density-derived atomic…
Model predictive control (MPC) has emerged as an effective strategy for water distribution systems (WDSs) management. However, it is hampered by the computational burden for large-scale WDSs due to the combinatorial growth of possible…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
The field-circuit coupled simulation of switch-mode power converters with conventional time discretization is computationally expensive since very small time steps are needed to appropriately account for steep transients occurring inside…
Upcoming technologies like digital twins, autonomous, and artificial intelligent systems involving safety-critical applications require models which are accurate, interpretable, computationally efficient, and generalizable. Unfortunately,…
As phase-field modeling (PFM) is booming across various disciplines and has been proven fitted for numerically modeling interfacial problems, we aim at taking a step back to revisit its fundamental validity, in the light of non-equilibrium…
We describe a new model for the study of weakly-collisional, magnetized plasmas derived from exploiting the separation of the dynamics parallel and perpendicular to the magnetic field. This unique system of equations retains the particle…
Dusty plasma medium turns out to be an ideal system for studying the strongly coupled behavior of matter. The large size and slow response make their dynamics suitable to be captured through simple diagnostic tools. Furthermore, as the…
In this paper, Multirate Partial Differential Equations (MPDEs) are used for the efficient simulation of problems with 2-level pulsed excitations as they often occur in power electronics, e.g., DC-DC switch-mode converters. The differential…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…