scholarly journals Localized versus extended systems in density functional theory: Some lessons from the Kohn-Sham exact exchange potential

2010 ◽  
Vol 81 (12) ◽  
Author(s):  
C. M. Horowitz ◽  
C. R. Proetto ◽  
J. M. Pitarke
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Exchange Potential ◽  
Functional Theory ◽  
Extended Systems ◽  
Exact Exchange

Accurate polymer polarizabilities with exact exchange density-functional theory

2003 ◽  
Vol 119 (21) ◽  
pp. 11001-11004 ◽  
Author(s):  
Paula Mori-Sánchez ◽  
Qin Wu ◽  
Weitao Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Exact Exchange

Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

2019 ◽  
Vol 21 (35) ◽  
pp. 19639-19650 ◽  
Author(s):  
Abhilash Patra ◽  
Subrata Jana ◽  
Hemanadhan Myneni ◽  
Prasanjit Samal
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Exchange Potential ◽  
Functional Theory ◽  
Type Semiconductor ◽  
Local Density Functional Theory ◽  
Local Density Functional

Improved band gap of n-type semiconductor ZrS2 within semi-local density functional theory is shown. The band gap of mBR-TBMBJ agrees well with the hybrid HSE06 functional.

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