Erik Kjellgren
@erik_kjellgren
Postdoc researcher in theoretical chemistry and quantum computing at @NATsdu
ID: 770142433
http://erikkjellgren.com 20-08-2012 20:06:17
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New paper together with H. J. Aa. Jensen. Multi-configurational short-range density functional theory can describe spin-spin coupling constants of transition metal complexes aip.scitation.org/doi/full/10.10… #compchem #comphys #electronicstructure #computationalchemistry #QuantumChemistry
New paper by Frederik Kamper in collaboration with H. J. Aa. Jensen, Erik Donovan Hedegård and Erik Kjellgren. Multiconfigurational short-range density functional theory for nuclear magnetic resonance shielding constants with gauge-including atomic orbitals aip.scitation.org/doi/10.1063/5.… #compchem
New paper out on an extension of the polarizable density embedding model to NMR shielding constants. Great work by my PhD student Frederik Jørgensen and collaborators Peter Reinholdt (Peter Reinholdt) + others! pubs.acs.org/doi/abs/10.102…
Yet another VQE+X paper this time X being the polarizable embedding model. Run VQESCF calculations in a classical polarizable environment. pubs.aip.org/aip/jcp/articl… Togher with Peter Reinholdt, Stefan Knecht, and more (without a Twitter handles) #compchem #QuantumComputing
Check out this new work by Frederik Kamper, Erik Kjellgren, H. J. Aa. Jensen and Erik Donovan Hedegård Where the on-top pair-density is combined with a variational MC-srDFT formalism. pubs.aip.org/aip/jcp/articl… #compchem #comphys #electronicstructure #computationalchemistry #QuantumChemistry
Check out the latest work from the HQC2 project (hqc2.github.io), which I have made in collaboration with Peter Reinholdt, Karl Michael Ziems, Stephan P. A. Sauer, Sonia Coriani, and Jacob Kongsted doi.org/10.1063/5.0284… #compchem #electronicstructure
Check out the latest work from the HQC2 project (hqc2.github.io), which I have made in collaboration with Karl Michael Ziems, Peter Reinholdt , Stephan P. A. Sauer, Sonia Coriani, and Jacob Kongsted doi.org/10.1063/5.0278…