Subspace Methods for the Simulation of Molecular Response Properties on a Quantum Computer
Reinholdt, Peter, Kjellgren, Erik Rosendahl, Fuglsbjerg, Juliane Holst, Ziems, Karl Michael, Coriani, Sonia, Sauer, Stephan P. A., Kongsted, Jacob
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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Journal Article
Which Options Exist for NISQ-Friendly Linear Response Formulations?
Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Reinholdt, Peter, Jensen, Phillip W. K., Sauer, Stephan P. A., Kongsted, Jacob, Coriani, Sonia
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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Journal Article
Divergences in classical and quantum linear response and equation of motion formulations
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Sauer, Stephan P A, Coriani, Sonia, Kongsted, Jacob
Published in The Journal of chemical physics (28.09.2024)
Published in The Journal of chemical physics (28.09.2024)
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Journal Article
Electric Field Gradient Calculations for Ice VIII and IX Using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Nagy, Dániel, Reinholdt, Peter, Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia, Sauer, Stephan P. A.
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.08.2024)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (01.08.2024)
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Journal Article
Quantum Equation of Motion with Orbital Optimization for Computing Molecular Properties in Near-Term Quantum Computing
Jensen, Phillip W. K., Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Coriani, Sonia, Kongsted, Jacob, Sauer, Stephan P. A.
Published in Journal of chemical theory and computation (14.05.2024)
Published in Journal of chemical theory and computation (14.05.2024)
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Journal Article
Electric Field Gradient Calculations for Ice VIII and IX using Polarizable Embedding: A Comparative Study on Classical Computers and Quantum Simulators
Nagy, Dániel, Reinholdt, Peter, Jensen, Phillip W K, Erik Rosendahl Kjellgren, Ziems, Karl Michael, Fitzpatrick, Aaron, Knecht, Stefan, Kongsted, Jacob, Coriani, Sonia, Sauer, Stephan P A
Published in arXiv.org (22.04.2024)
Published in arXiv.org (22.04.2024)
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Journal Article
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems
Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D., Di Remigio, Roberto, List, Nanna H., Faber, Rasmus, Cabral Tenorio, Bruno Nunes, Bast, Radovan, Pedersen, Thomas Bondo, Rinkevicius, Zilvinas, Sauer, Stephan P. A., Mikkelsen, Kurt V., Kongsted, Jacob, Coriani, Sonia, Ruud, Kenneth, Helgaker, Trygve, Jensen, Hans Jørgen Aa, Norman, Patrick
Published in The Journal of chemical physics (07.06.2020)
Published in The Journal of chemical physics (07.06.2020)
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Journal Article
Which options exist for NISQ-friendly linear response formulations?
Ziems, Karl Michael, Erik Rosendahl Kjellgren, Reinholdt, Peter, Jensen, Phillip W K, Sauer, Stephan P A, Kongsted, Jacob, Coriani, Sonia
Published in arXiv.org (21.12.2023)
Published in arXiv.org (21.12.2023)
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Journal Article
The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Fitzpatrick, Aaron, Talarico, Walter N, Jensen, Phillip W K, Sauer, Stephan P A, Coriani, Sonia, Knecht, Stefan, Kongsted, Jacob
Published in The Journal of chemical physics (28.03.2024)
Published in The Journal of chemical physics (28.03.2024)
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Journal Article
A comparative study of binding affinities for 6,7-dimethoxy-4-pyrrolidylquinazolines as phosphodiesterase 10A inhibitors using the linear interaction energy method
Kjellgren, Erik Rosendahl, Glue, Oliver Emil Skytte, Reinholdt, Peter, Meyer, Julie Egeskov, Kongsted, Jacob, Poongavanam, Vasanthanathan
Published in Journal of molecular graphics & modelling (01.09.2015)
Published in Journal of molecular graphics & modelling (01.09.2015)
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GPU-accelerated Higher Representations of Wilson Fermions with HiRep
Martins, Sofie, Kjellgren, Erik, Molinaro, Emiliano, Pica, Claudio, Rago, Antonio
Year of Publication 29.05.2024
Year of Publication 29.05.2024
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Multiconfigurational short-range on-top pair-density functional theory
Jørgensen, Frederik Kamper, Kjellgren, Erik Rosendahl, Jensen, Hans Jørgen Aagaard, Hedegård, Erik Donovan
Year of Publication 08.09.2024
Year of Publication 08.09.2024
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Journal Article
Divergences in classical and quantum linear response and equation of motion formulations
Kjellgren, Erik Rosendahl, Reinholdt, Peter, Ziems, Karl Michael, Sauer, Stephan P. A, Coriani, Sonia, Kongsted, Jacob
Year of Publication 24.06.2024
Year of Publication 24.06.2024
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Journal Article
Reduced density matrix formulation of quantum linear response
von Buchwald, Theo Juncker, Ziems, Karl Michael, Kjellgren, Erik Rosendahl, Sauer, Stephan P. A, Kongsted, Jacob, Coriani, Sonia
Year of Publication 25.04.2024
Year of Publication 25.04.2024
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