2 citations · 2 across the 7 of their papers we have counts for
7 papers
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…
The Effect of Chlorine Substitution on Rotational Speed and Light Absorption of Second Generation Molecular Motors
Ivan Tambovtsev, Óskar Kristinsson, Hannes Jónsson
The effect of substituting a hydrogen atom by a chlorine atom or a methyl group by a trichloromethyl (CCl3) group at the stereogenic center of light-driven second generation molecu…
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Tuning Molecular Motors with Tert-Butyl and Fluorinated Tert-Butyl Groups
Ivan Tambovtsev, Hannes Jónsson
The effect of modifying substituents in the rotor group of five second generation molecular motors is estimated by theoretical calculations. The rotational speed is estimated by ca…
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…
A Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
Yorick L. A. Schmerwitz, Louis Thirion, Gianluca Levi +4
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective…