Electronic Excitations in Complex Molecular Environments: Many-Body Green’s Functions Theory in VOTCA-XTP

[Image: see text] Many-body Green’s functions theory within the GW approximation and the Bethe-Salpeter Equation (BSE) is implemented in the open-source VOTCA-XTP software, aiming at the calculation of electronically excited states in complex molecular environments. Based on Gaussian-type atomic orb...

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Xehetasun bibliografikoak
Argitaratua izan da:J Chem Theory Comput
Egile Nagusiak: Wehner, Jens, Brombacher, Lothar, Brown, Joshua, Junghans, Christoph, Çaylak, Onur, Khalak, Yuriy, Madhikar, Pranav, Tirimbò, Gianluca, Baumeier, Björn
Formatua: Artigo
Hizkuntza:Inglês
Argitaratua: American Chemical Society 2018
Sarrera elektronikoa:https://ncbi.nlm.nih.gov/pmc/articles/PMC6293448/
https://ncbi.nlm.nih.gov/pubmed/30404449
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.8b00617
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