相关论文: Accurate and efficient algorithm for Bader charge …

Accurate charge densities are central to electronic-structure theory, but computing charge-state-dependent densities with density functional theory remains too expensive for large-scale screening and defect workflows. We present ChargeFlow,…

The study of many astrophysical flows requires computational algorithms that can capture high Mach number flows, while resolving a large dynamic range in spatial and density scales. In this paper we present a novel method, RAM: Rapid…

Due to the high computational load of modern numerical simulation, there is a demand for approaches that would reduce the size of discrete problems while keeping the accuracy reasonable. In this work, we present an original algorithm to…

Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a…

A direct integration algorithm is described to compute the magnetostatic field and energy for given magnetization distributions on not necessarily uniform tensor grids. We use an analytically-based tensor approximation approach for…

In this work we present an efficient numerical algorithm for the solution of interfacial statistical associating fluid theory (iSAFT) in cylindrical geometry to facilitate the study of inhomogeneous fluids having curvatures. The new…

We introduce a new computationally efficient and accurate classical density-functional theory for water and apply it to hydration of hard spheres and inert gas atoms. We find good agreement with molecular dynamics simulations for the…

Invariant discretization schemes are derived for the one- and two-dimensional shallow-water equations with periodic boundary conditions. While originally designed for constructing invariant finite difference schemes, we extend the usage of…

The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…

We study the computation of equilibrium points of electrostatic potentials: locations in space where the electrostatic force arising from a collection of charged particles vanishes. This is a novel scenario of optimization in which…

We recently have presented first physical predictions of a spatially hybrid model that follows the evolution of a negative streamer discharge in full three spatial dimensions; our spatially hybrid model couples a particle model in the high…

In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…

We describe a tracer in a bath of soft Brownian colloids by a particle coupled to the density field of the other bath particles. From the Dean equation, we derive an exact equation for the evolution of the whole system, and show that the…

It is known that the solution of a conservative steady-state two-sided fractional diffusion problem can exhibit singularities near the boundaries. As consequence of this, and due to the conservative nature of the problem, we adopt a finite…

Structural network embedding is a crucial step in enabling effective downstream tasks for complex systems that aims to project a network into a lower-dimensional space while preserving similarities among nodes. We introduce a simple and…

We calculate the drag coefficient of a circular liquid domain, which is put in a flat fluid membrane composed of a binary fluid mixture lying in the homogeneous phase near the demixing critical point. Assuming a sufficiently small…

The efficiency of atomic simulations of materials and molecules can rapidly deteriorate when large free energy barriers exist between local minima. We propose smooth basin classification, a universal method to define reaction coordinates…

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…

Sampling from nonsmooth target probability distributions is essential in various applications, including the Bayesian Lasso. We propose a splitting-based sampling algorithm for the time-implicit discretization of the probability flow for…

The attractors of Boolean networks and their basins have been shown to be highly relevant for model validation and predictive modelling, e.g., in systems biology. Yet there are currently very few tools available that are able to compute and…