Web-CONEXS: an inroad to theoretical X-ray absorption spectroscopy.

Area of Science:

• Computational materials science
• Spectroscopy
• Electronic structure theory

Background:

• Accurate X-ray spectra analysis relies on advanced electronic structure theory.
• Methods like DFT and many-body perturbation theory demand significant computational resources (HPC) and expertise.
• Researchers face barriers due to complex knowledge, training, and time investment.

Purpose of the Study:

• To present Web-CONEXS, an intuitive graphical web application.
• To democratize electronic structure theory simulations for X-ray spectroscopy.
• To lower the barrier for experimentalists to perform theoretical simulations.

Main Methods:

• Web-CONEXS generates and submits simulation workflows for X-ray absorption and emission spectroscopy.
• It interfaces with ORCA, FDMNES, and Quantum ESPRESSO.
• Utilizes the Materials Project API for an extensive materials database.

Main Results:

• Web-CONEXS simplifies job submission by limiting parameters for novice users.
• It accelerates the generation of preliminary theoretical results.
• The application effectively lifts much of the simulation complexity.

Conclusions:

• Web-CONEXS democratizes electronic structure theory for X-ray spectroscopy.
• It serves as a valuable tool for supporting beam time proposals.
• Provides a platform for preliminary analysis of experimental data.