2 papers
cond-mat.mtrl-sci2025
Density functional theory for core-level X-ray absorption
Seokkyu An, Taisuke Ozaki
We establish a rigorous density functional theory (DFT) framework for core-level X-ray absorption spectroscopy (XAS) by formulating a constrained search for core-excited states bas…
cond-mat.mtrl-sci2025
Regional chemical potential analysis for material surfaces
Masahiro Fukuda, Masato Senami, Yoshiaki Sugimoto +1
We propose a local regional chemical potential (RCP) analysis method based on an energy window scheme to quantitatively estimate the selectivity of atomic and molecular adsorption…