4 papers
Relativistic Effects on Photoabsorption Cross Sections of Highly Charged Ions
Anvar Khujakulov, Caterina Cocchi
The study of highly charged ions offers a unique platform for probing the breakdown of non-relativistic theory under the influence of extreme electromagnetic environments. Here, we…
Quantitative Photoemission Predictions of Semiconducting Photocathodes from Many-Body Ab Initio Theory
Richard Schier, Chen Wang, Jonas Dube +4
The development of high-performance electron sources requires theoretical frameworks that accurately link the microscopic electronic properties of cathode materials to their macros…
AIM2DAT: A Python-based Automated Ab Initio Material Modeling and Data Analysis Toolkit
Holger-Dietrich SaÃnick, Joshua Edzards, Timo Reents +1
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the…
A Practical Guide for Diagnosing Imaginary Phonon Modes in Metal--Organic Frameworks: The Case of MOF-5
Julia Santana-Andreo, Caterina Cocchi
Assessing the dynamical stability of computationally predicted metal--organic frameworks (MOFs) is essential to distinguish synthetically feasible structures from dynamically unsta…