arXiv subjects

Edan Bainglass

Publications and source records attributed to Edan Bainglass.

4 recordsLinked to original sources

arXiv2025

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to configure execution environments, define calculation inputs, interpret outputs, and manage the complexity of parallel code execution on remote machines. To address these challenges, we developed AiiDAlab, a Jupyter-based web platform powered by the AiiDA computational infrastructure that provides a framework for managing and automating computational workflows while ensuring reproducibility through full provenance tracking. Through a collection of open-source user-friendly applications, AiiDAlab enables scientists to set up, execute, and analyze complex computational workflows without interacting directly with the underlying technical details, allowing them to focus on their research questions. In this paper, we discuss how AiiDAlab has matured over the past few years, expanding beyond computational materials science and its AiiDA origins. We present recent developments towards integrating with electronic laboratory notebooks (ELNs) for FAIR-compliant data management, adoption in large-scale facilities for secure access to experimental data and analytical tools, and applications in educational settings. Together with community-driven efforts to simplify onboarding, improve access to computational resources, and support large-scale data workflows, these advancements position AiiDAlab as a powerful platform for accelerating scientific discovery and fostering collaboration across disciplines.

cs.DC↗

arXiv2025

Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app

Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software installation, input preparation, high-performance computing setup, and output analysis. To overcome these barriers, we introduce the Quantum ESPRESSO app, an intuitive, web-based platform built on AiiDAlab that integrates user-friendly graphical interfaces with automated DFT workflows. The app employs a modular Input-Process-Output model and a plugin-based architecture, providing predefined computational protocols, automated error handling, and interactive results visualization. We demonstrate the app's capabilities through plugins for electronic band structures, projected density of states, phonon, infrared/Raman, X-ray and muon spectroscopies, Hubbard parameters (DFT+$U$+$V$), Wannier functions, and post-processing tools. By extending the FAIR principles to simulations, workflows, and analyses, the app enhances the accessibility and reproducibility of advanced DFT calculations and provides a general template to interface with other first-principles calculation codes.

cond-mat.mtrl-sci↗

arXiv2025

Coupling all-electron full-potential density functional theory with grid-based continuum embeddings

Recent advances in continuum embedding models have enabled the incorporation of solvent and electrolyte effects into density functional theory (DFT) simulations of material surfaces, significantly benefiting electrochemistry, catalysis, and other applications. To extend the simulation of diverse systems and properties, the implementation of continuum embedding models into the Environ library adopts a modular programming paradigm, offering a flexible interface for communication with various DFT programs. The speed and scalability of the current implementation rely on a smooth definition of the key physical properties of the atomistic system, in particular of its electronic density. This has hindered the coupling of Environ with all-electron simulation packages, as the sharp electron density peaks near atomic nuclei are difficult to represent on regular grids. In this work, we introduce a novel smoothing scheme that transforms atom-centered electron densities into a regular grid representation while preserving the accuracy of electrostatic calculations. This approach enables a minimal and generic interface, facilitating seamless interoperability between Environ and all-electron DFT programs. We demonstrate this development through the coupling of Environ with the FHI-aims package and present benchmark simulations that validate the proposed method.

physics.comp-ph↗

arXiv2023

Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings

Continuum solvation models are becoming increasingly relevant in condensed matter simulations, allowing to characterize materials interfaces in the presence of wet electrified environments at a reduced computational cost with respect to all atomistic simulations. However, some challenges with the implementation of these models in plane-wave simulation packages still persists, especially when the goal is to simulate complex and heterogeneous environments. Among these challenges is the computational cost associated with large heterogeneous environments, which in plane-wave simulations has a direct effect on the basis-set size and, as a result, on the cost of the electronic structure calculation. Moreover, the use of periodic simulation cells are not well-suited for modeling systems embedded in semi-infinite media, which is often the case in continuum solvation models. To address these challenges, we present the implementation of a double-cell formalism, in which the simulation cell used for the continuum environment is uncoupled from the one used for the electronic-structure simulation of the quantum-mechanical system. This allows for a larger simulation cell to be used for the environment, without significantly increasing computational time. In this work, we show how the double-cell formalism can be used as an effective PBC correction scheme for non-periodic and partially periodic systems. The accuracy of the double-cell formalism is tested using representative examples with different dimensionalities, both in vacuum and in a continuum dielectric environment. Fast convergence and good speedups are observed for all the simulation setups, provided the quantum-mechanical simulation cell is chosen to completely fit the electronic density of the system.

physics.comp-ph↗