local density functional
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A 3D non-local density functional theory for any pore geometry

2020 ◽  
Vol 118 (9-10) ◽  
pp. e1767308 ◽  
Author(s):  
Thomas Bernet ◽  
Manuel M. Piñeiro ◽  
Frédéric Plantier ◽  
Christelle Miqueu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Pore Geometry ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Non Local ◽  
Local Density Functional

scholarly journals Improving the exchange and correlation potential in density-functional approximations through constraints

2020 ◽  
Vol 224 ◽  
pp. 126-144
Author(s):  
Timothy J. Callow ◽  
Benjamin J. Pearce ◽  
Tom Pitts ◽  
Nektarios N. Lathiotakis ◽  
Matthew J. P. Hodgson ◽  
...  
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Correlation Potential ◽  
Local Density Functional ◽  
Exchange And Correlation

We review and expand on our work to impose constraints on the effective Kohn–Sham (KS) potential of local and semi-local density-functional approximations.

scholarly journals Semi-local Density Functional Approximations for Bulk Surface and Confinement Physics.

2019 ◽  
Author(s):  
Attila Cangi ◽  
Francisca Sagredo ◽  
Elizabeth Decolvenaere ◽  
Ann E. Mattsson
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Bulk Surface ◽  
Local Density Functional

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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