948 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University College LondonGB12 papers
- Max Planck SocietyDE8 papers
- Deutsches Elektronen-Synchrotron DESYDE4 papers
- Center for Free-Electron Laser ScienceDE3 papers
- Charles UniversityCZ3 papers
- Czech Academy of SciencesCZ3 papers
- Technical University of DenmarkDK3 papers
- Aarhus UniversityDK2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Chinese Academy of SciencesCN2 papers
- Czech Academy of Sciences, Institute of Organic Chemistry and BiochemistryCZ2 papers
- ETH ZurichCH2 papers
3 papers · 1 filter
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
Kalman Szenes, Riya Kayal, Kantharuban Sivalingam +3
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemi…
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…
Freeze-and-release direct optimization method for variational calculations of excited electronic states
Yorick L. A. Schmerwitz, Elli Selenius, Gianluca Levi
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically…