koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals
Over the past decade we have developed Koopmans functionals, a computationally efficient
approach for predicting spectral properties with an orbital-density-dependent functional …
approach for predicting spectral properties with an orbital-density-dependent functional …
Predicting electronic screening for fast Koopmans spectral functional calculations
Koopmans spectral functionals are a powerful extension of Kohn-Sham density-functional
theory (DFT) that enables the prediction of spectral properties with state-of-the-art accuracy …
theory (DFT) that enables the prediction of spectral properties with state-of-the-art accuracy …
Formally Exact and Practically Useful Analytic Solution of Harmonium
W Yao, Z Yin, C Li - ACS omega, 2024 - ACS Publications
We provide a novel exact analytic solution of harmonium with arbitrary Coulomb interaction
strength, for ground as well as all the excited states, using our recently developed method …
strength, for ground as well as all the excited states, using our recently developed method …