Screened exchange hybrid density functional for accurate and efficient structures and interaction energies

2016 ◽  
Vol 18 (23) ◽  
pp. 15519-15523 ◽  
Author(s):  
Jan Gerit Brandenburg ◽  
Eike Caldeweyher ◽  
Stefan Grimme
Keyword(s):  
Density Functional ◽  
Interaction Energies ◽  
Computationally Efficient ◽  
Hybrid Functional ◽  
Screened Exchange ◽  
Hybrid Density Functional

HSE-3c: a computationally efficient and numerically robust screened hybrid functional that can be applied to periodic small gap systems.

STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINCBLENDE AlInN ALLOY: A HYBRID DENSITY FUNCTIONAL STUDY

2012 ◽  
Vol 26 (19) ◽  
pp. 1250120 ◽  
Author(s):  
FEI WANG ◽  
PENGFEI YUAN ◽  
YUCANG WANG ◽  
SANJUN WANG ◽  
QIANG SUN ◽  
...  
Keyword(s):  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Optoelectronic Device ◽  
Binary Compound ◽  
Functional Study ◽  
Bandgap Energy ◽  
Hybrid Functional ◽  
Density Functional Study ◽  
Screening Parameter ◽  
Hybrid Density Functional

Conventional local and semilocal density functionals cannot predict correct bandgap energy for semiconductors especially the indium compounds. By employing the density functional theory calculations with a hybrid functional, we studied the bandgap energy and structure properties of AlN and InN compounds as well as their ternary AlInN alloys. We showed that by adjusting the screening parameter in the hybrid functional, the bandgaps calculated are in good agreement with the experimental data. A 2.54 eV natural valence band offset between AlN and InN is found with the hybrid density functional study. Furthermore, we studied the bandgap and band bowing parameter for AlInN alloys by using the hybrid density functional. The bandgap and band bowing parameters obtained are consistent with experimental and other theoretical results. Our results revealed that, although the PBE functional underestimates the bandgap energy for binary compound and ternary AlInN alloy, their band bowing parameters are still reasonable and valid. Our results should be useful for experiment and optoelectronic device applications.

scholarly journals Optimization of a Range-Separated UW12 Hybrid Functional

2021 ◽  
Author(s):  
Zack Williams ◽  
Frederick Manby
Keyword(s):  
Power Series ◽  
Density Functional ◽  
Power Series Expansion ◽  
Correlation Model ◽  
Hybrid Functional ◽  
Main Group Chemistry ◽  
Self Consistent ◽  
Hybrid Functionals ◽  
Survival Of The Fittest ◽  
Hybrid Density Functional

In a previous paper we presented a new hybrid functional B-LYP-osUW12-D3(BJ) containing the Unsöld-w12 (UW12) hybrid correlation model. In this paper we present a new 15-parameter range-separated hybrid density functional using a power series expansion together with UW12 correlation. This functional is optimised using the survival of the fittest strategy developed for the ωB97X-V functional, fitted to data from the Main Group Chemistry Database (MGCDB84). In addition we optimize a standard hybrid and double hybrid using the same method. We show that our fully self-consistent UW12 hybrid functional WM21-D3(BJ) outperforms both of these functionals and other range-separated hybrid functionals.

A computationally efficient double hybrid density functional based on the random phase approximation

2016 ◽  
Vol 18 (31) ◽  
pp. 20926-20937 ◽  
Author(s):  
Stefan Grimme ◽  
Marc Steinmetz
Keyword(s):  
Random Phase Approximation ◽  
Density Functional ◽  
Random Phase ◽  
Phase Approximation ◽  
Computationally Efficient ◽  
Hybrid Density Functional ◽  
Wavefunction Methods

A new double hybrid density functional (PWRB95) based on GGA orbitals and RPA is presented and its performance is investigated compared to standard DFT and wavefunction methods.

scholarly journals Hybrid Density Functional Study of Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4 for the Intermediate Band Solar Cells

Energies ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 3457 ◽  
Author(s):  
Murugesan Rasukkannu ◽  
Dhayalan Velauthapillai ◽  
Ponniah Vajeeston
Keyword(s):  
Density Functional ◽  
Mechanical Stability ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Photovoltaic Devices ◽  
Hybrid Functional ◽  
Functional Theory ◽  
Intermediate Band ◽  
Intermediate Band Solar Cells ◽  
Hybrid Density Functional

We present a comprehensive investigation of the structural, electronic, mechanical, and optical properties of four promising candidates, namely Au2Cs2I6, Ag2GeBaS4, Ag2ZnSnS4, and AgCuPO4, for application in photovoltaic devices based on intermediate band (IB) cells. We perform accurate density functional theory calculations by employing the hybrid functional of Heyd, Scuseria, and Erhzerhof (HSE06). Calculations reveal that IBs are present in all proposed compounds at unoccupied states in the range of 0.34–2.19 eV from the Fermi level. The structural and mechanical stability of these four materials are also systematically investigated. Additional peaks are present in the optical spectra of these compounds, as characterised by a broadened energy range and high intensity for light absorption. Our findings, as reported in this work, may provide a substantial breakthrough on the understanding of these materials, and thus help the design of more efficient IB solar devices.

Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

2015 ◽  
Vol 17 (45) ◽  
pp. 30433-30439 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Electrochemical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Hybrid Functional ◽  
Complex Diffusion ◽  
Nasicon Type ◽  
Hybrid Density Functional ◽  
And Diffusion

The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na3V2(PO4)3 have been investigated based on the hybrid density functional Heyd–Scuseria–Ernzerhof (HSE06).

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