2 citations · 2 across the 11 of their papers we have counts for
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Natural-Orbital-Based Neural Network Configuration Interaction
Louis Thirion, Yorick L. A. Schmerwitz, Max Kroesbergen +5
Selective configuration interaction methods approximate correlated molecular ground- and excited states by considering only the most relevant Slater determinants in the expansion.…
Variational Calculations of the Excited States of the Charged NV-center in Diamond Using a Hybrid Functional
Lei Sun, Elvar Örn Jónsson, Aleksei Ivanov +2
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid de…
Localised and Delocalised Charge Distribution in a Diamine Cation and Rydberg Excited State: A Challenging Test for Density Functionals
Benedikt O. Birgisson, Marta Gałyńska, Hemanadhan Myneni +3
The balance between localised and delocalised electron distribution in the N,N'-dimethylpiperazine (DMP) molecule in the 3s Rydberg excited state and in the fully ionised DMP p…