A new, very fast, implementation of the exact (Fock) exchange operator for electronic-structure calculations within the plane-wave pseudopotential method is described and carefully validated. Our method combines the recently proposed adaptively compressed exchange approach, to reduce the number of times the exchange is evaluated in the self-consistent loop, with an orbital localization procedure that reduces the number of exchange integrals to be computed at each evaluation. The new implementation, already available in the Quantum ESPRESSO distribution, results in a speedup that is never smaller than 3–4 and that increases with the size of the system, according to various realistic benchmark calculations.

Fast hybrid density-functional computations using plane-wave basis sets / Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo. - In: ELECTRONIC STRUCTURE. - ISSN 2516-1075. - 1:1(2019), pp. 1-10. [10.1088/2516-1075/aaf7d4]

Fast hybrid density-functional computations using plane-wave basis sets

Carnimeo, Ivan
Membro del Collaboration group
;
Baroni, Stefano
Membro del Collaboration group
;
2019

Abstract

A new, very fast, implementation of the exact (Fock) exchange operator for electronic-structure calculations within the plane-wave pseudopotential method is described and carefully validated. Our method combines the recently proposed adaptively compressed exchange approach, to reduce the number of times the exchange is evaluated in the self-consistent loop, with an orbital localization procedure that reduces the number of exchange integrals to be computed at each evaluation. The new implementation, already available in the Quantum ESPRESSO distribution, results in a speedup that is never smaller than 3–4 and that increases with the size of the system, according to various realistic benchmark calculations.
1
1
1
10
015009
https://doi.org/10.1088/2516-1075/aaf7d4
https://arxiv.org/abs/1801.09263
Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo
File in questo prodotto:
File Dimensione Formato  
1801.09263.pdf

embargo fino al 12/12/2019

Tipologia: Documento in Post-print
Licenza: Non specificato
Dimensione 761.14 kB
Formato Adobe PDF
761.14 kB Adobe PDF Visualizza/Apri

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/88360
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 21
  • ???jsp.display-item.citation.isi??? 19
social impact