Relativistic local hybrid functionals and their impact on 1s core orbital energies

2020 ◽  
Vol 152 (21) ◽  
pp. 214103
Author(s):  
Toni M. Maier ◽  
Yasuhiro Ikabata ◽  
Hiromi Nakai
Keyword(s):  
Orbital Energies ◽  
Hybrid Functionals ◽  
Core Orbital

Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

2011 ◽  
Vol 513 (1-3) ◽  
pp. 130-135 ◽  
Author(s):  
Yutaka Imamura ◽  
Rie Kobayashi ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Orbital Energies ◽  
Hybrid Functionals ◽  
Linearity Condition

Evaluating Transition Metal Barrier Heights with the Latest DFT Exchange–Correlation Functionals – the MOBH35 Benchmark Dataset

2019 ◽  
Author(s):  
Mark Iron ◽  
Trevor Janes
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Computational Cost ◽  
Basis Set ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Barrier Heights ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Hybrid Functionals

A new database of transition metal reaction barrier heights – MOBH35 – is presented. Benchmark energies (forward and reverse barriers and reaction energy) are calculated using DLPNO-CCSD(T) extrapolated to the complete basis set limit using a Weizmann1-like scheme. Using these benchmark energies, the performance of a wide selection of density functional theory (DFT) exchange–correlation functionals, including the latest from the Truhlar and Head-Gordon groups, is evaluated. It was found, using the def2-TZVPP basis set, that the ωB97M-V (MAD 1.8 kcal/mol), ωB97X-V (MAD 2.1 kcal/mol) and SCAN0 (MAD 2.1 kcal/mol) hybrid functionals are recommended. The double-hybrid functionals PWPB95 (MAD 1.6 kcal/mol) and B2K-PLYP (MAD 1.8 kcal/mol) did perform slightly better but this has to be balanced by their increased computational cost.

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

2019 ◽  
Author(s):  
Golokesh Santra ◽  
Nitai Sylvetsky ◽  
Gershom Martin
Keyword(s):  
Substantial Improvement ◽  
Viable Alternative ◽  
Mean Absolute Deviation ◽  
Dispersion Correction ◽  
Training Set ◽  
Weighted Mean ◽  
Absolute Deviation ◽  
Hybrid Functionals ◽  
Scaling Algorithms

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, our xrevDSD-PBEP86-D4 functional reaches a statistically equivalent WTMAD2=2.22 kcal/mol, using just a handful of empirical parameters, and the xrevDOD-PBEP86-D4 functional reaches 2.25 kcal/mol with just opposite-spin MP2 correlation, making it amenable to reduced-scaling algorithms. In general, the D4 empirical dispersion correction is clearly superior to D3BJ. If one eschews dispersion corrections of any kind, noDispSD-SCAN offers a viable alternative. Parametrization over the entire GMTKN55 dataset yields substantial improvement over the small training set previously employed in the DSD papers.

Minimally Empirical Double Hybrid Functionals Trained Against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4

2019 ◽  
Author(s):  
Golokesh Santra ◽  
Nitai Sylvetsky ◽  
Gershom Martin
Keyword(s):  
Substantial Improvement ◽  
Viable Alternative ◽  
Mean Absolute Deviation ◽  
Dispersion Correction ◽  
Training Set ◽  
Weighted Mean ◽  
Absolute Deviation ◽  
Hybrid Functionals ◽  
Scaling Algorithms

We present a family of minimally empirical double-hybrid DFT functionals parametrized against the very large and diverse GMTKN55 benchmark. The very recently proposed wB97M(2) empirical double hybrid (with 16 empirical parameters) has the lowest WTMAD2 (weighted mean absolute deviation over GMTKN55) ever reported at 2.19 kcal/mol. However, our xrevDSD-PBEP86-D4 functional reaches a statistically equivalent WTMAD2=2.22 kcal/mol, using just a handful of empirical parameters, and the xrevDOD-PBEP86-D4 functional reaches 2.25 kcal/mol with just opposite-spin MP2 correlation, making it amenable to reduced-scaling algorithms. In general, the D4 empirical dispersion correction is clearly superior to D3BJ. If one eschews dispersion corrections of any kind, noDispSD-SCAN offers a viable alternative. Parametrization over the entire GMTKN55 dataset yields substantial improvement over the small training set previously employed in the DSD papers.

A Comparative Analysis of Hartree-Fock and Kohn-Sham Orbital Energies.

1998 ◽  
Author(s):  
Peter Politzer ◽  
Fakher Abu-Awwad
Keyword(s):  
Comparative Analysis ◽  
Hartree Fock ◽  
Orbital Energies

Calculation of molecular orbital energies of macromolecules with conjugated double bonds

1960 ◽  
Vol 25 (3) ◽  
pp. 811-819 ◽  
Author(s):  
J. Koutecký ◽  
R. Zahradník
Keyword(s):  
Molecular Orbital ◽  
Double Bonds ◽  
Orbital Energies

scholarly journals Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

2018 ◽  
Vol 2 (4) ◽  
Author(s):  
A. R. Elmaslmane ◽  
J. Wetherell ◽  
M. J. P. Hodgson ◽  
K. P. McKenna ◽  
R. W. Godby
Keyword(s):  
Electron Densities ◽  
Hybrid Functionals

scholarly journals Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1581
Author(s):  
José C. Conesa
Keyword(s):  
Significant Problem ◽  
Band Offsets ◽  
Semiconductor Interfaces ◽  
Hartree Potential ◽  
Hybrid Functionals

Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.

scholarly journals Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites

2019 ◽  
Vol 3 (12) ◽  
Author(s):  
Thomas Bischoff ◽  
Julia Wiktor ◽  
Wei Chen ◽  
Alfredo Pasquarello
Keyword(s):  
Metal Halide ◽  
Band Gaps ◽  
Halide Perovskites ◽  
Hybrid Functionals
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