Divergences in classical and quantum linear response and equation of motion formulations.

Autor: Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark., Ziems KM; DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark., Sauer SPA; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Coriani S; DTU Chemistry, Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Sep 28; Vol. 161 (12).

Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators.

Autor: Nagy D; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark., Jensen PWK; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark., Ziems KM; Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark., Fitzpatrick A; Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland., Knecht S; Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland.; Department of Chemistry and Applied Life Sciences, ETH Zürich, Vladimir-Prelog-Weg 1-5/10, CH-8093 Zürich, Switzerland., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, DK-5230 Odense, Denmark., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark., Sauer SPA; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark.

Publikováno v: The journal of physical chemistry. A [J Phys Chem A] 2024 Aug 01; Vol. 128 (30), pp. 6305-6315. Date of Electronic Publication: 2024 Jul 17.

Which Options Exist for NISQ-Friendly Linear Response Formulations?

Autor: Ziems KM; Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark., Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark., Jensen PWK; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen, Denmark., Sauer SPA; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen, Denmark., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, Campusvej 55, 5230 Odense, Denmark., Coriani S; Department of Chemistry, Technical University of Denmark, Kemitorvet Building 207, DK-2800 Kongens Lyngby, Denmark.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2024 May 14; Vol. 20 (9), pp. 3551-3565. Date of Electronic Publication: 2024 Apr 25.

The variational quantum eigensolver self-consistent field method within a polarizable embedded framework.

Autor: Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Reinholdt P; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Fitzpatrick A; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland., Talarico WN; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland.; Department of Applied Physics, QTF Centre of Excellence, Center for Quantum Engineering, Aalto University School of Science, FIN-00076 AALTO Espoo, Finland., Jensen PWK; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Sauer SPA; Department of Chemistry, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark., Coriani S; DTU Chemistry - Department of Chemistry, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark., Knecht S; Algorithmiq Ltd., Kanavakatu 3C, FI-00160 Helsinki, Finland.; ETH Zürich, Department of Chemistry and Applied Life Sciences, Vladimir-Prelog-Weg 1-5/10, CH-8093 Zürich, Switzerland., Kongsted J; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2024 Mar 28; Vol. 160 (12).

Multi-configurational short-range density functional theory can describe spin-spin coupling constants of transition metal complexes.

Autor: Kjellgren ER; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark., Jensen HJA; Department of Physics, Chemistry and Pharmacy, University of Southern Denmark, DK-5230 Odense M, Denmark.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2021 Aug 28; Vol. 155 (8), pp. 084102.