Related papers: Functional Analytic Derivation and CP2K Implementa…
Defined mathematically as critical points of surface area subject to a volume constraint, constant mean curvatures (CMC) surfaces are idealizations of interfaces occurring between two immiscible fluids. Their behavior elucidates phenomena…
We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…
The Perdew-Zunger self-interaction correction(PZ-SIC) improves the performance of density functional approximations(DFAs) for the properties that involve significant self-interaction error(SIE), as in stretched bond situations, but…
We combine molecular dynamics simulations with experiments to estimate solubilities of organic salts in complex growth environments. We predict the solubility by simulations of the growth and dissolution of ions at the crystal surface kink…
The need to immobilize low-level nuclear waste, in particular 137Cs-bearing waste, has led to a growing interest in geopolymer-based waste matrices, in addition to optimization attempts of cement matrix compositions for this specific…
The predominance of Kohn-Sham density functional theory (KS-DFT) for the theoretical treatment of large experimentally relevant systems in molecular chemistry and materials science relies primarily on the existence of efficient software…
We present a novel numerical implementation of radiative transfer in the cosmological smoothed particle hydrodynamics (SPH) simulation code {\small GADGET}. It is based on a fast, robust and photon-conserving integration scheme where the…
High-resolution remote sensing images contain densely distributed objects with pronounced scale variations and complex boundaries, which impose higher demands on both the geometric localization and semantic prediction capabilities of…
Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness, however their analytical…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
Drift-diffusion model is an indispensable modeling tool to understand the carrier dynamics (transport, recombination, and collection) and simulate practical-efficiency of solar cells (SCs) through taking into account various carrier…
Real-time fluid and aeroacoustic simulation on complex surfaces can have interactive applications - from globe-based weather visualizations to immersive computer games with physically accurate wind and sound. However, conventional…
Most of the performances of electrochemical devices are governed by molecular processes taking place at the solution-electrode interfaces and molecular simulation are the main way to study these processes. Aqueous electrochemical systems…
The standard hydrodynamic Drude model with hard-wall boundary conditions can give accurate quantitative predictions for the optical response of noble-metal nanoparticles. However, it is less accurate for other metallic nanosystems, where…
We propose a frictionless contact formulation for isogeometric analysis, which combines a collocated formulation for the contact surfaces with a standard Galerkin treatment of the bulk. We denote it as isogeometric Collocated Contact…
We extend the simplex-in-cell (SIC) technique recently introduced in the context of collisionless dark matter fluids (Abel et al. 2012; Hahn et al. 2012) to the case of collisionless plasmas. The six-dimensional phase space distribution…
We propose a method for reducing the spatial discretization error of coarse computational fluid dynamics (CFD) problems by enhancing the quality of low-resolution simulations using deep learning. We feed the model with fine-grid data after…
In this work, we propose a novel scalar-transport model for the simulation of scalar quantities that are confined to the interface in two-phase flows. In a two-phase flow, the scalar quantities, such as salts and surfactants, can reside at…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…