Electronic structure calculations based on density functionaltheory(DFT) have successfully predicted numerous ground-state propertiesof a variety of molecules and materials. However, exchange and correlationfunctionals currently used in the literature, including semilocaland hybrid functionals, are often inaccurate to describe the electronicproperties of heterogeneous solids, especially systems composed ofbuilding blocks with large dielectric mismatch. Here, we present adielectric-dependent range-separated hybrid functional, screened-exchangerange-separated hybrid (SE-RSH), for the investigation of heterogeneousmaterials. We define a spatially dependent fraction of exact exchangeinspired by the static Coulomb-hole and screened-exchange (COHSEX)approximation used in many-body perturbation theory, and we show thatthe proposed functional accurately predicts the electronic structureof several nonmetallic interfaces, three- and two-dimensional, pristine,and defective solids and nanoparticles.

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange / Zhan, Jiawei; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 19:17(2023), pp. 5851-5862. [10.1021/acs.jctc.3c00580]

Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange

Govoni, Marco;
2023

Abstract

Electronic structure calculations based on density functionaltheory(DFT) have successfully predicted numerous ground-state propertiesof a variety of molecules and materials. However, exchange and correlationfunctionals currently used in the literature, including semilocaland hybrid functionals, are often inaccurate to describe the electronicproperties of heterogeneous solids, especially systems composed ofbuilding blocks with large dielectric mismatch. Here, we present adielectric-dependent range-separated hybrid functional, screened-exchangerange-separated hybrid (SE-RSH), for the investigation of heterogeneousmaterials. We define a spatially dependent fraction of exact exchangeinspired by the static Coulomb-hole and screened-exchange (COHSEX)approximation used in many-body perturbation theory, and we show thatthe proposed functional accurately predicts the electronic structureof several nonmetallic interfaces, three- and two-dimensional, pristine,and defective solids and nanoparticles.
2023
19
17
5851
5862
Nonempirical Range-Separated Hybrid Functional with Spatially Dependent Screened Exchange / Zhan, Jiawei; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9618. - 19:17(2023), pp. 5851-5862. [10.1021/acs.jctc.3c00580]
Zhan, Jiawei; Govoni, Marco; Galli, Giulia
File in questo prodotto:
File Dimensione Formato  
2308.03991.pdf

embargo fino al 17/08/2024

Tipologia: Versione dell'autore revisionata e accettata per la pubblicazione
Dimensione 3.2 MB
Formato Adobe PDF
3.2 MB Adobe PDF   Visualizza/Apri   Richiedi una copia
Pubblicazioni consigliate

Licenza Creative Commons
I metadati presenti in IRIS UNIMORE sono rilasciati con licenza Creative Commons CC0 1.0 Universal, mentre i file delle pubblicazioni sono rilasciati con licenza Attribuzione 4.0 Internazionale (CC BY 4.0), salvo diversa indicazione.
In caso di violazione di copyright, contattare Supporto Iris

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1320766
Citazioni
  • ???jsp.display-item.citation.pmc??? 0
  • Scopus 3
  • ???jsp.display-item.citation.isi??? 3
social impact