Charge self-localization in π-conjugated polymers by long range corrected hybrid functionals

2014 ◽  
Vol 16 (14) ◽  
pp. 6700 ◽  
Author(s):  
Nan Shao ◽  
Qin Wu
Keyword(s):  
Conjugated Polymers ◽  
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.

Long-range Coulomb interaction effects on polarons in conjugated polymers

2015 ◽  
Vol 25 ◽  
pp. 261-265 ◽  
Author(s):  
X.J. Liu ◽  
X.Y. Wang ◽  
Y.L. Zhang ◽  
S. Wang ◽  
Z. An
Keyword(s):  
Conjugated Polymers ◽  
Long Range ◽  
Coulomb Interaction ◽  
Interaction Effects

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
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