Views provided by UsageCountsDFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Hourahine, Benjamin; Aradi, Bálint; Blum, Volker; Bonafé, Franco; Buccheri, Alexander; Camacho, Cristopher; Cevallos, Caterina; +32 Authors
Hourahine, Benjamin; Aradi, Bálint; Blum, Volker; Bonafé, Franco; Buccheri, Alexander; Camacho, Cristopher; Cevallos, Caterina; Deshaye, Megan Y.; Dumitrică, Traian; Dominguez, Adriel; Ehlert, Sebastian; Elstner, Marcus; van der Heide, Tammo; Hermann, Jan; Irle, Stephan; Kranz, J. J.; Köhler, Christof; Kowalczyk, Tim; Kubař, Tomáš; Lee, I. S.; Lutsker, Vitalij; Maurer, Reinhard J.; Min, Seung Kyu; Mitchell, Izaac; Negre, C.; Niehaus, Thomas A.; Niklasson, Anders M. N.; Page, Alister J.; Pecchia, Alessandro; Penazzi, Gabriele; Persson, Martin P.; Řezáč, Jan; Sánchez, Cristián G.; Sternberg, Michael; Stöhr, Martin; Stuckenberg, F.; Tkatchenko, Alexandre; Yu, V. W.-z.; Frauenheim, Thomas;
DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Added Non-adiabatic coupling vectors for linear response calculations Hellmann-Feynman testing for the xTB hamiltonian dipoles Born charges and derivatives can now be calculated for a subset of the desired atoms (similar to the Hessian). Changed Binary output is done using stream I/O to enable processing of those files in Python or C. The BinaryAccessTypes option can be used to restore the old (compiler dependent) sequential I/O. Fixed Tool dp_dos produced obviously incorrect results for Pauli-Hamiltonians (e.g. when using spin-orbit coupling). Other Hamiltonians were not affected.
When publishing results obtained with DFTB+, please cite it using the metadata from 'preferred-citation'.
selected citations These citations are derived from selected sources.This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).0 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Average influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Average impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Average views 10 - 10views
selected citations
Citations provided by BIP!
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Citations provided by BIP!popularityPopularity provided by BIP!
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
Popularity provided by BIP!influenceInfluence provided by BIP!
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
Influence provided by BIP!impulseImpulse provided by BIP!
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
Impulse provided by BIP!viewsViews provided by UsageCounts
Views provided by UsageCounts 0
Average
Average
Average
10
Fields of Science