相关论文: Minimal parameter implicit solvent model for ab in…

The mathematical P2D model is a system of strongly coupled nonlinear parabolic-elliptic equations that describes the electrodynamics of lithium-ion batteries. In this paper, we present the numerical analysis of a finite element-implicit…

A brief history of the impurity theories in semiconductors is provided. A bound exciton model is proposed for both donor- and acceptor- like impurities and point defects, which offers a unified understanding for "shallow" and "deep"…

Neural networks have been applied to tackle many-body electron correlations for small molecules and physical models in recent years. Here we propose a new architecture that extends molecular neural networks with the inclusion of periodic…

We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-)two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and…

This paper presents a numerical method for variable coefficient elliptic PDEs with mostly smooth solutions on two dimensional domains. The PDE is discretized via a multi-domain spectral collocation method of high local order (order 30 and…

The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…

We develop a universally applicable embedded boundary finite difference method, which results in a symmetric positive definite linear system and does not suffer from small cell stiffness. Our discretization is efficient for the wave, heat…

By harnessing the unique properties of bilayer graphene, we present a flexible platform for achieving electrically tunable exciton polaritons within a microcavity. Using a semiclassical approach, we solve Maxwell's equations within the…

This paper presents a general non-linear computational formulation for rotation-free thin shells based on isogeometric finite elements. It is a displacement-based formulation that admits general material models. The formulation allows for a…

Self-consistent computations of the potential profile in complex semiconductor heterostructures can be successfully applied for comprehensive simulation of the gain and the absorption spectra, for the analysis of the capture, escape,…

An electrostatic, implicit particle-in-cell (PIC) model for collisionless, fully magnetized, paraxial plasma expansions in a magnetic nozzle is introduced with exact charge, energy, and magnetic moment conservation properties. The approach…

Solvent can occupy up to ~70% of macromolecular crystals and hence having models that predict solvent distributions in periodic systems could improve in the interpretation of crystallographic data. Yet there are few implicit solvent models…

We formulate and implement Helical DFT -- a self-consistent first principles simulation method for nanostructures with helical symmetries. Such materials are well represented in all of nanotechnology, chemistry and biology, and are expected…

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…

Bertaut's equivalent electric density idea (E. F. Bertaut, Journal de Physique {\bf 39}, 1331 (1978)) is applied to the case of two dimensional periodic continuous charge density distributions. The following derivation differs from what was…

We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…

Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically…

We examine dust acoustic (DA) solitary structures in an unmagnetized, collisionless dusty electron positron ion (epi) plasma in which electrons and positrons are described by finite temperature Fermi Dirac statistics and ions obey a…

We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…

High-resolution simulations of particle-based kinetic plasma models typically require a high number of particles and thus often become computationally intractable. This is exacerbated in multi-query simulations, where the problem depends on…