Related papers: ELSI -- An Open Infrastructure for Electronic Stru…
Accurate electrochemical models are essential for the safe and efficient operation of lithium-ion batteries in real-world applications such as electrified vehicles and grid storage. Reduced-order models (ROM) offer a balance between…
The possibility to extract properties of an interface between two immiscible liquids, e.g., electrolyte solutions or polyelectrolyte multilayers, by means of impedance spectroscopy is investigated theoretically within a dynamic density…
Crystal structure optimization is fundamental to materials modeling but remains computationally expensive when performed with density-functional theory (DFT). Machine-learning (ML) approaches offer substantial acceleration, yet existing…
First-principles techniques for electronic transport property prediction have seen rapid progress in recent years. However, it remains a challenge to model heterostructures incorporating variability due to fabrication processes.…
We present a distributed-memory library for computations with dense structured matrices. A matrix is considered structured if its off-diagonal blocks can be approximated by a rank-deficient matrix with low numerical rank. Here, we use…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Robust, broadly applicable fluid-structure interaction (FSI) algorithms remain a challenge for computational mechanics. In previous work, we introduced an immersed interface method (IIM) for discrete surfaces and an extension based on an…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…
This paper addresses the overwhelming computational resources needed with standard numerical approaches to simulate architected materials. Those multiscale heterogeneous lattice structures gain intensive interest in conjunction with the…
We present a new, fast, and easy to use tool for modelling light and radial velocity curves of close eclipsing binaries with built-in methods for solving an inverse problem. The main goal of ELISa (Eclipsing binary Learning and Interactive…
In this paper, we demonstrate a computationally efficient new approach based on deep learning (DL) techniques for analysis, design, and optimization of electromagnetic (EM) nanostructures. We use the strong correlation among features of a…
Electrical impedance tomography (EIT) is a noninvasive imaging method whereby electrical measurements on the boundary of a conductive medium (the data) are taken according to a prescribed protocol set and inverted to map the internal…
The electron density is a key parameter to characterize any plasma. Most of the plasma applications and research in the area of low-temperature plasmas (LTPs) are based on the accurate estimations of plasma density and plasma temperature.…
In this paper, we present a continuation of our research on modeling electrolyte solutions within charged slit pores. We make use of the model developed by Blossey et al., which takes into account the structural interactions between ions…
We present the theory and implementation of a Poisson-Boltzmann implicit solvation model for electrolyte solutions. This model can be combined with arbitrary electronic structure methods that provide an accurate charge density of the…
We present a finite element discretisation to model the interaction between a poroelastic structure and an elastic medium. The consolidation problem considers fully coupled deformations across an interface, ensuring continuity of…
Large datasets represented by multidimensional data point clouds often possess non-trivial distributions with branching trajectories and excluded regions, with the recent single-cell transcriptomic studies of developing embryo being notable…
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…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…