Can Gap Tuning Schemes of Long-Range Corrected Hybrid Functionals Improve the Description of Hyperpolarizabilities?

2014 ◽  
Vol 119 (3) ◽  
pp. 1202-1212 ◽  
Author(s):  
Alejandro J. Garza ◽  
Osman I. Osman ◽  
Abdullah M. Asiri ◽  
Gustavo E. Scuseria
Keyword(s):  
Long Range ◽  
Hybrid Functionals

scholarly journals Difficulty in predicting shallow defects with hybrid functionals: Implication of the long-range exchange interaction

2013 ◽  
Vol 88 (3) ◽  
Author(s):  
Junhyeok Bang ◽  
Y. Y. Sun ◽  
Tesfaye A. Abtew ◽  
Amit Samanta ◽  
Peihong Zhang ◽  
...  
Keyword(s):  
Exchange Interaction ◽  
Long Range ◽  
Hybrid Functionals

Prediction of the linear and nonlinear optical properties of tetrahydronaphthalone derivatives via long-range corrected hybrid functionals

2014 ◽  
Vol 112 (24) ◽  
pp. 3165-3172 ◽  
Author(s):  
Alejandro J. Garza ◽  
Osman Ibrahim Osman ◽  
Nuha Ahmed Wazzan ◽  
Sher Bahadar Khan ◽  
Abdullah Mohamed Asiri ◽  
...  
Keyword(s):  
Optical Properties ◽  
Long Range ◽  
Nonlinear Optical ◽  
Nonlinear Optical Properties ◽  
Linear And Nonlinear ◽  
Hybrid Functionals

Long-range corrected density functional through the density matrix expansion based semilocal exchange hole

2018 ◽  
Vol 20 (13) ◽  
pp. 8991-8998 ◽  
Author(s):  
Bikash Patra ◽  
Subrata Jana ◽  
Prasanjit Samal
Keyword(s):  
Density Matrix ◽  
Long Range ◽  
Density Functional ◽  
Functional Formalism ◽  
Matrix Expansion ◽  
Hybrid Functionals

The exchange hole, which is one of the principal constituents of the density functional formalism, can be used to design accurate range-separated hybrid functionals in association with appropriate correlation.

scholarly journals M06-SX screened-exchange density functional for chemistry and solid-state physics

2020 ◽  
Vol 117 (5) ◽  
pp. 2294-2301 ◽  
Author(s):  
Ying Wang ◽  
Pragya Verma ◽  
Lujia Zhang ◽  
Yaqi Li ◽  
Zhonghua Liu ◽  
...  
Keyword(s):  
State Physics ◽  
Solid State ◽  
Long Range ◽  
Training Data ◽  
Large Set ◽  
Solid State Physics ◽  
Excitation Energies ◽  
Hartree Fock ◽  
Screened Exchange ◽  
Hybrid Functionals

Screened-exchange hybrid density functionals are especially recommended for solid-state systems because they combine the advantages of hybrid functionals with the correct physics and lower computational cost associated with the attenuation of Hartree–Fock exchange at long range. We present a screened-exchange hybrid functional, M06-SX, that combines the functional form of the local revM06-L functional with a percentage of short-range nonlocal Hartree–Fock exchange. The M06-SX functional gives good results not only for a large set of training data but also for several databases quite different from the training data. The mean unsigned error (MUE) of the M06-SX functional is 2.85 kcal/mol for 418 atomic and molecular energies (AME418) in Minnesota Database 2019, which is better than all five other screened-exchange hybrid functionals tested in this work. The M06-SX functional also gives especially good results for semiconductor band gaps, molecular dissociation energies, noncovalent interactions, barrier heights, and electronic excitation energies excluding long-range charge transfer excitations. For the LC18 lattice constants database, the M06-SX functional gives an MUE of only 0.034 Å. Therefore, the M06-SX functional is well suited for studying molecular chemistry as well as solid-state physics.

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