Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Jannis Erhard"'
Publikováno v:
The Journal of chemical physics. 156(20)
We present a Kohn–Sham (KS) inversion approach to construct KS exchange–correlation potentials corresponding to given electron densities. This method is based on an iterative procedure using linear response to update potentials. All involved quan
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8a08804fe22bfa3dbdd38838babf053b
https://pubmed.ncbi.nlm.nih.gov/35649824
https://pubmed.ncbi.nlm.nih.gov/35649824
Publikováno v:
The Journal of Chemical Physics. 157:114105
The recently introduced σ-functionals constitute a new type of functionals for the Kohn–Sham (KS) correlation energy. σ-Functionals are based on the adiabatic-connection fluctuation–dissipation theorem, are computationally closely related to th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b90469b95aca16314fbeb2cee23a1e8
https://doi.org/10.1063/5.0101641
https://doi.org/10.1063/5.0101641
Autor:
Jan Gerit Brandenburg, Kieron Burke, Ben Hourahine, Trygve Helgaker, David J. Tozer, Matthew R. Ryder, Andrew M. Teale, Jannis Erhard, Nikitas I. Gidopoulos, Abhisek Ghosal, Antonio Cancio, Weitao Yang, Christoph R. Jacob, Aurora Pribram-Jones, Manasi R. Mulay, Andreas Savin, Lucia Reining, Katarzyna Pernal, Pina Romaniello, Paola Gori-Giorgi, Emmanuel Fromager, Derk P. Kooi, Chris-Kriton Skylaris, Neepa T. Maitra, Donald G. Truhlar
Publikováno v:
Faraday discussions. 224
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0ec46cb102fd923591e0357917f3a47b
https://pubmed.ncbi.nlm.nih.gov/33232402
https://pubmed.ncbi.nlm.nih.gov/33232402
Publikováno v:
Faraday discussions. 224
Compliance with the Lieb–Oxford bound for the indirect Coulomb energy and for the exchange–correlation energy is investigated for a number of density-functional methods based on the adiabatic-connection fluctuation-dissipation (ACFD) theorem to t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1aa2487792fa1af74d9848bb1ab4db07
https://pubmed.ncbi.nlm.nih.gov/32935700
https://pubmed.ncbi.nlm.nih.gov/32935700
Autor:
Marco Brandl, Jonas Debuschewitz, Christian Papp, Florian Maier, Peter Wasserscheid, Christian Neiss, Wolfgang Peukert, Andreas Görling, Rainer Hock, Monica Distaso, Mathias Grabau, Hans-Peter Steinrück, Nicola Taccardi, Jannis Erhard
Publikováno v:
Nature Chemistry. 9:862-867
A strategy to develop improved catalysts is to create systems that merge the advantages of heterogeneous and molecular catalysis. One such system involves supported liquid-phase catalysts, which feature a molecularly defined, catalytically active liq
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6920f18fd3ca2efafb3792e3989b89b1
https://doi.org/10.1038/nchem.2822
https://doi.org/10.1038/nchem.2822
Autor:
Mathias Grabau, Andreas Görling, Hans-Peter Steinrück, Jannis Erhard, Sandra Krick Calderon, Nicola Taccardi, Peter Wasserscheid, Christian Papp
Publikováno v:
Chemistry - A European Journal. 23
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::5f5e204f7e6f3c82ba4e5a1848fcc897
https://doi.org/10.1002/chem.201787064
https://doi.org/10.1002/chem.201787064
Autor:
Christian Papp, Jannis Erhard, Mathias Grabau, Peter Wasserscheid, Andreas Görling, Nicola Taccardi, Sandra Krick Calderon, Hans-Peter Steinrück
Publikováno v:
Chemistry (Weinheim an der Bergstrasse, Germany). 23(70)
Liquid binary Pd-Ga alloys with low Pd contents of 0.8, 1.8, and 4.7 at % of Pd were examined as a function of sample temperature in ultra-high vacuum by using angle-resolved XPS. Upon cooling from 750 to 400 K, a pronounced temperature-dependence of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::269735eef2166c6afaa1a7a2e221c8d5
https://pubmed.ncbi.nlm.nih.gov/28940703
https://pubmed.ncbi.nlm.nih.gov/28940703
Publikováno v:
Physical Review Letters. 117
A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1038b612840f34d12e5ad602f1460439
https://doi.org/10.1103/physrevlett.117.143002
https://doi.org/10.1103/physrevlett.117.143002