Zobrazeno 1 - 10
of 34
pro vyhledávání: '"Andris Gulans"'
Autor:
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)
Abstract Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages ha
Externí odkaz:
https://doaj.org/article/4afd070db64142f2adecbe2b30963dbf
Autor:
Jānis Užulis, Andris Gulans
Publikováno v:
Journal of Physics Communications. 6:085002
We present a numerical tool for solving the non-relativistic Kohn–Sham problem for spherically-symmetric atoms. It treats the Schrödinger equation as an integral equation relying heavily on convolutions. The solver supports different types of exch
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9efc426f7265cefa2fdd52a1e8c54d46
https://doi.org/10.1088/2399-6528/ac82a5
https://doi.org/10.1088/2399-6528/ac82a5
Publikováno v:
Physical Review B. 101
Maximally localized Wannier functions (MLWFs) form a valuable alternative to Bloch waves. They offer insight into chemical bonding and form an excellent starting point for a variety of numerical problems. Here, the authors present a robust and automa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::548900e95a5ef7feb87ccd5978d36016
https://doi.org/10.1103/physrevb.101.235102
https://doi.org/10.1103/physrevb.101.235102
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay’s direct inversion in the iterative subspace is complemented with the Kerker preconditioner and further improv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ed07791be3778a3d85c124d11b9d553a
Autor:
Christian Carbogno, Kristian Sommer Thygesen, Björn Bieniek, Claudia Draxl, Luca M. Ghiringhelli, Andris Gulans, Oliver T. Hofmann, Karsten W. Jacobsen, Sven Lubeck, Jens Jørgen Mortensen, Mikkel Strange, Elisabeth Wruss, Matthias Scheffler
Publikováno v:
npj Computational Materials
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4
Carbogno, C, Thygesen, K S, Bieniek, B, Draxl, C, Ghiringhelli, L M, Gulans, A, Hofmann, O T, Jacobsen, K W, Lubeck, S, Mortensen, J J, Strange, M, Wruss, E & Scheffler, M 2022, ' Numerical quality control for DFT-based materials databases ', npj Computational Materials, vol. 8, 69 . https://doi.org/10.1038/s41524-022-00744-4
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages has only re
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e57dc3c434e4ed9d82692b5f1963076
Publikováno v:
Computer Physics Communications. 220:263-268
Within the framework of density functional theory, the LDA-1/2 method is an alternative to hybrid functionals, capable of reaching similar accuracy in electronic-structure calculations, but at the computational cost of semilocal functionals. In this
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b7f1c4321479ff46a8341d95067e3cb8
https://doi.org/10.1016/j.cpc.2017.07.015
https://doi.org/10.1016/j.cpc.2017.07.015
The possibility of modifying the work function of electrodes is important for optimizing the energy barriers for charge-injection (extraction) at the interface to an organic material. In this study, we perform density-functional-theory calculations t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fa0c81b5cd733d9bcee7703b8e732d2a
http://arxiv.org/abs/1911.12165
http://arxiv.org/abs/1911.12165
The LDA-1/2 method evaluates ionization potentials as the energy of the highest occupied molecular orbitals (HOMOs) at half occupation. It has proven to be a viable approach for calculating band gaps of semiconductors. To address its accuracy for fin
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1b0d521916131f07b1e3d6d33411bf85
Publikováno v:
Physical Review B
To address ultimate precision in density-functional-theory calculations we employ the full-potential linearized augmented planewave + local-orbital (LAPW+lo) method and justify its usage as a benchmark method. LAPW+lo and two completely unrelated num
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f9123470d4a2bb8988d915ab7820c3e5
Publikováno v:
Physical chemistry chemical physics : PCCP. 19(8)
The impact of graphene on the photo-absorption properties of trans- and cis-azobenzene monolayers is studied in the framework of density-functional theory and many-body perturbation theory. We find that, despite the weak hybridization between the ele
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7744dd3e3edaa7a4900336fd6e824859
https://pubmed.ncbi.nlm.nih.gov/28230215
https://pubmed.ncbi.nlm.nih.gov/28230215