Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Sebastian, Schwalbe"'
Autor:
Zhandos Moldabekov, Thomas D. Gawne, Sebastian Schwalbe, Thomas R. Preston, Jan Vorberger, Tobias Dornheim
Publikováno v:
ACS Omega, Vol 9, Iss 23, Pp 25239-25250 (2024)
Externí odkaz:
https://doaj.org/article/e62a3b766cc04fe983efe80a5483b67c
Autor:
Tobias Dornheim, Sebastian Schwalbe, Panagiotis Tolias, Maximilian P. Böhme, Zhandos A. Moldabekov, Jan Vorberger
Publikováno v:
Matter and Radiation at Extremes, Vol 9, Iss 5, Pp 057401-057401-20 (2024)
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed case. The
Externí odkaz:
https://doaj.org/article/06c5e26cbcb841cdbb70b56eac7396f0
Autor:
Wanja Timm Schulze, Sebastian Schwalbe, Kai Trepte, Alexander Croy, Jens Kortus, Stefanie Gräfe
The behavior of electrons during bond formation and breaking cannot commonly be accessed from experiments. Thus, bond perception is often based on chemical intuition or rule-based algorithms. Utilizing computational chemistry methods, we present intr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4766fd8fbc6283960f177bc350889ea8
http://arxiv.org/abs/2302.02770
http://arxiv.org/abs/2302.02770
Sun et al. [J. Chem. Phys. 144, 191101 (2016)] suggested that common density functional approximations (DFAs) should exhibit large energy errors for excited states as a necessary consequence of orbital nodality. Motivated by self-interaction correcte
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d3ce308cdb286c5e10cd804e279efb79
http://arxiv.org/abs/2208.06482
http://arxiv.org/abs/2208.06482
Publikováno v:
Springer Proceedings in Physics ISBN: 9783031112867
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::96cd25489c15440b7a100119bd49e22e
https://doi.org/10.1007/978-3-031-11287-4_14
https://doi.org/10.1007/978-3-031-11287-4_14
Autor:
Torsten Hahn, Juan E. Peralta, Jens Kortus, Kai Trepte, Alexander I Johnson, Lenz Fiedler, Jakob Kraus, Koblar A. Jackson, Sebastian Schwalbe
Publikováno v:
Journal of Computational Chemistry. 40:2843-2857
We present an interpretation of Fermi-orbital descriptors (FODs) and argue that these descriptors carry chemical bonding information. We show that a bond order derived from these FODs agrees well with reference values, and highlight that optimized FO
Autor:
Tunna Baruah, Koblar A. Jackson, Yoh Yamamoto, Der‐You Kao, Sebastian Schwalbe, Jens Kortus, Rajendra R. Zope, Torsten Hahn, Kai Trepte, Kushantha Withanage, Juan E. Peralta
Publikováno v:
Journal of Computational Chemistry. 40:820-825
We derived, implemented, and thoroughly tested the complete analytic expression for atomic forces, consisting of the Hellmann-Feynman term and the Pulay correction, for the Fermi-Lowdin orbital self-interaction correction (FLO-SIC) method. Analytic f
Autor:
Sebastian Schwalbe, Jens Kortus, Aleksei V. Ivanov, Simon Liebing, Wanja Timm Schulze, Kai Trepte, Susi Lehtola, Hemanadhan Myneni
Fermi--L\"owdin orbitals (FLO) are a special set of localized orbitals, which have become commonly used in combination with the Perdew--Zunger self-interaction correction (SIC) in the FLO-SIC method. The FLOs are obtained for a set of occupied orbita
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae2b737ce73ede42e9d45d97f70c23f6
Autor:
Kai Trepte, Sebastian Schwalbe
Accurate numerical calculations of porosities and related properties are of importance when analyzing metal-organic frameworks (MOFs). We present porE, an open-source, general-purpose implementation to compute such properties and discuss all results
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0a68303121e45083c47627d2fabf5fc7
https://doi.org/10.26434/chemrxiv.10060331
https://doi.org/10.26434/chemrxiv.10060331
Autor:
Sebastian Schwalbe, Kai Trepte
Accurate numerical calculations of porosities and related properties are of importance when analyzing metal-organic frameworks (MOFs). We present porE, an open-source, general-purpose implementation to compute such properties and discuss all results
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bf4f6e1dbd761ac90eacae880b40150
https://doi.org/10.26434/chemrxiv.10060331.v2
https://doi.org/10.26434/chemrxiv.10060331.v2