Kinetic-energy-density dependent semilocal exchange-correlation functionals

2016 ◽  
Vol 116 (22) ◽  
pp. 1641-1694 ◽  
Author(s):  
Fabio Della Sala ◽  
Eduardo Fabiano ◽  
Lucian A. Constantin
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Dependent ◽  
Exchange Correlation

Orbital-free kinetic-energy density functionals with a density-dependent kernel

1999 ◽  
Vol 60 (24) ◽  
pp. 16350-16358 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Functionals ◽  
Density Dependent ◽  
Orbital Free

scholarly journals Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids

2018 ◽  
Vol 149 (14) ◽  
pp. 144105 ◽  
Author(s):  
Fabien Tran ◽  
Péter Kovács ◽  
Leila Kalantari ◽  
Georg K. H. Madsen ◽  
Peter Blaha
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Exchange Correlation ◽  
Orbital Free

scholarly journals Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvementviamachine learning

2019 ◽  
Vol 21 (1) ◽  
pp. 378-395 ◽  
Author(s):  
Pavlo Golub ◽  
Sergei Manzhos
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Fourth Order ◽  
Kinetic Energy Density ◽  
Gradient Expansion ◽  
Density Dependent ◽  
Energy Functionals ◽  
Dependent Variables

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables.

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