Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Nils Schieschke"'
Autor:
Nils Schieschke, Sebastian Höfener, Beatrix M. Bold, Daniel Wehl, Marcus Elstner, Philipp M. Dohmen, Andreas Dreuw, Marvin Hoffmann
Publikováno v:
Journal of Computational Chemistry. 42:1402-1418
Excitonic coupling plays a key role for the understanding of excitonic energy transport (EET) in, for example, organic photovoltaics. However, the calculation of realistic systems is often beyond the applicability range of accurate wavefunction metho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7442ffb3d772d7375dddfeefdccfbf88
https://doi.org/10.1002/jcc.26552
https://doi.org/10.1002/jcc.26552
Publikováno v:
The Journal of chemical physics. 154(8)
We report the implementation of a Fock-operator complete-active space self-consistent field (CAS-SCF) method combined with frozen-density embedding (FDE) into the KOALA quantum-chemistry program. The implementation is based on configuration interacti
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0feb0a22b5d229d4a72b9c84a3611f74
https://pubmed.ncbi.nlm.nih.gov/33639751
https://pubmed.ncbi.nlm.nih.gov/33639751
Publikováno v:
Journal of Computational Chemistry. 38:1693-1703
We present the explicit derivation of an approach to the multiscale description of molecules in complex environments that combines frozen-density embedding (FDE) with continuum solvation models, in particular the conductor-like screening model (COSMO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::27840d56cdd35ee9f28d085dfc799acd
https://doi.org/10.1002/jcc.24813
https://doi.org/10.1002/jcc.24813
Publikováno v:
The Journal of chemical physics. 150(18)
We report the extended explicitly correlated approximate coupled-cluster singles and doubles CC2(F12*)-XSP method suitable for response properties. Equations are derived using an automated approach and have subsequently been hand-coded into the compu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5307e2cfcfeb34bacb00b6155c85c773
https://pubmed.ncbi.nlm.nih.gov/31091924
https://pubmed.ncbi.nlm.nih.gov/31091924
Publikováno v:
Molecular Physics. 118:e1665726
We report the implementation of a general configuration interaction (CI) implementation combined with frozen-density embedding (FDE). The implemented direct CI algorithm for ground and excited stat...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3d7b36760f3eb36817a044173c3d0a7e
https://doi.org/10.1080/00268976.2019.1665726
https://doi.org/10.1080/00268976.2019.1665726