Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group.

ABSTRACT: X-ray photoelectron spectroscopy (XPS) is a powerful experimental technique for probing the electronic structure of molecules and materials; however, interpreting XPS data requires accurate computational methods to model core-ionized states. This work proposes and benchmarks a new approach based on the generalized active space-driven similarity renormalization group (GAS-DSRG) for calculating core-ionization energies and treating correlation effects at the perturbative and nonperturbative levels. We tested the GAS-DSRG across three data sets. First, the vertical core-ionization energies of small molecules containing first-row elements are evaluated. GAS-DSRG achieves mean absolute errors below 0.3 eV, which is comparable to high-level coupled cluster methods. Next, the accuracy of GAS-DSRG

SUBMITTER: Huang M 

PROVIDER: S-EPMC11428169 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature