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physics.chem-ph2026
ElemCo.jl: A Julia package for electron-correlation methods
Daniel Kats, Charlotte Rickert, Thomas Schraivogel +3
We present ElemCo.jl, an open-source Julia package for molecular electronic structure and properties calculations with a particular emphasis on Coupled Cluster and Distinguishable…
physics.chem-ph2026
Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
Charlotte Rickert, Lily Barta, Ernst-Christian Flach +2
We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the…