Nanopore structure characterization for organic-rich shale using the non-local-density functional theory by a combination of N2 and CO2 adsorption

2016 ◽  
Vol 227 ◽  
pp. 88-94 ◽  
Author(s):  
Mingming Wei ◽  
Li Zhang ◽  
Yongqiang Xiong ◽  
Jinhua Li ◽  
Ping'an Peng
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Local Density ◽  
Structure Characterization ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Non Local ◽  
Local Density Functional ◽  
Nanopore Structure

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

Some applications of local density functional theory to the calculation of reaction energetics

1993 ◽  
Vol 85 (1-3) ◽  
pp. 127-136 ◽  
Author(s):  
Peter Politzer ◽  
Jorge M. Seminario ◽  
Monica C. Concha ◽  
Jane S. Murray
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Functional Theory ◽  
Local Density Functional Theory ◽  
Local Density Functional

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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