相关论文: Scalable approximation and solvers for ionic elect…
Imposing known physical constraints, such as conservation laws, during neural network training introduces an inductive bias that can improve accuracy, reliability, convergence, and data efficiency for modeling physical dynamics. While such…
The dynamics of the electrons for a molecule in solution is coupled to the dynamics of its polarizable environment, i.e., the solvent. To theoretically investigate such electronic dynamics, we have recently developed equations of motion…
Quantum error mitigation (QEM) provides a practical route for estimating reliable observables on noisy intermediate-scale quantum (NISQ) devices. Traditional QEM strategies, including zero-noise extrapolation (ZNE) and Clifford data…
A major challenge for quantum computation in ion trap systems is scalable integration of error correction and fault tolerance. We analyze a distributed architecture with rapid high fidelity local control within nodes and entangled links…
This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…
The execution of large deep neural networks (DNN) at mobile edge devices requires considerable consumption of critical resources, such as energy, while imposing demands on hardware capabilities. In approaches based on edge computing the…
Validity of fluid models breaks down for non-thermal or weakly collisional plasmas which often occur e.g. in the solar wind. In these regimes one has to resort to modelling through the first-principle Vlasov-Maxwell system, but its…
A one-dimensional Particle-In-Cell Monte Carlo Collisions (PIC-MCC) method has been used to model the development and propagation of ionization waves in neon and argon positive columns. Low current conditions are considered, i.e. conditions…
Many reaction-diffusion models produce travelling wave solutions that can be interpreted as waves of invasion in biological scenarios such as wound healing or tumour growth. These partial differential equation models have since been adapted…
The behaviour of a system of ion channels formed across the cell membrane is presented. The infinite number of channels with an infinite coupling is introduced first as a reference point for the detailed derivation of the…
Computer-based simulations of non-invasive cardiac electrical outputs, such as electrocardiograms and body surface potential maps, usually entail severe computational costs due to the need of capturing fine-scale processes and to the…
The electron component of an ultracold neutral plasma (UCP) is modeled based on a scalable method using a self-consistently determined mean-field approximation. Representative sampling of discrete electrons within the UCP are used to…
Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…
We explore a new fashion, named energy-resolved population image (EPI), to represent on an equal footing the temporary electronic transition and nuclear motion during laser-molecular interaction. By using the EPI we have intuitively…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
Porous electrode theory (PET) provides essential insights into electrochemical states, but its computational complexity hinders real-time control and obscures scaling relations. To bridge the gap between high-fidelity simulations and…
In this paper, we present a novel numerical scheme for simulating deformable and extensible capsules suspended in a Stokesian fluid. The main feature of our scheme is a partition-of-unity (POU) based representation of the surface that…
In this paper, we consider effective discretization strategies and iterative solvers for nonlinear PDE-constrained optimization models for pattern evolution within biological processes. Upon a Sequential Quadratic Programming linearization…
In this article we develop an algorithm for the efficient simulation of electrolytes in the presence of physical boundaries. In previous work the Discrete Ion Stochastic Continuum Overdamped Solvent (DISCOS) algorithm was derived for triply…
We develop a novel approach to the coupled motion of electrons and ions that focuses on the dynamics of the electronic subsystem. Usually the description of electron dynamics involves an electronic Schr\"odinger equation where the nuclear…