Kohn-Sham approach for fast hybrid density functional calculations in real-space numerical grid methods

Cited 3 time in webofscience Cited 0 time in scopus
  • Hit : 218
  • Download : 0
Real-space methods have not been suitable for hybrid density functional calculations due to high cost coming from the nonlocality of Fock operator. Here we propose a practical approach for fast computation. The key is to use a strictly local Kohn-Sham potential that can be deduced from any hybrid functional using the optimized effective potential method. This new approach improved the computation speed of the global and range-separated hybrid methods up to 30 and 80 times, respectively. As a result, accurate prediction of the size-dependent excitonic spectra of Si quantum dots became feasible. (C) 2018 Elsevier B.V. All rights reserved.
Publisher
ELSEVIER SCIENCE BV
Issue Date
2018-09
Language
English
Article Type
Article
Citation

COMPUTER PHYSICS COMMUNICATIONS, v.230, pp.21 - 26

ISSN
0010-4655
DOI
10.1016/j.cpc.2018.04.010
URI
http://hdl.handle.net/10203/244649
Appears in Collection
CH-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 3 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0