79 citations · 88 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2024
Effective core potentials as a pathway to self-interaction error correction: a proof-of-concept study on one-electron systems
Dale R. Lonsdale, Lars Goerigk
In all applications of Density Functional Theory there is always a degree of one-electron self-interaction error (SIE). Here, we propose a simple self-interaction correction by app…
physics.chem-ph2022★ 9 cited
One-electron self-interaction error and its relationship to geometry and higher orbital occupation
Dale R. Lonsdale, Lars Goerigk
Density Functional Theory (DFT) sees prominent use in computational chemistry and physics, however, problems due to the self-interaction error (SIE) pose additional challenges to o…
physics.chem-ph2020★ 79 cited
Assessing the Tamm-Dancoff Approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals
Marcos Casanova-Páez, Lars Goerigk
We continue our work on the long-range corrected double-hybrid density functionals (LC-DHDFs) ωB2PLYP and ωB2GP-PLYP that we developed in the context of time-dependent (TD) Density…