Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential

2020 ◽  
Vol 748 ◽  
pp. 137358 ◽  
Author(s):  
Mikito Fujinami ◽  
Ryo Kageyama ◽  
Junji Seino ◽  
Yasuhiro Ikabata ◽  
Hiromi Nakai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Kinetic Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Kinetic Energy Density Functional ◽  
Orbital Free ◽  
Theory Calculation ◽  
Local Machine

scholarly journals Kinetic-Energy Density-Functional Theory on a Lattice

2018 ◽  
Vol 14 (8) ◽  
pp. 4072-4087 ◽  
Author(s):  
Iris Theophilou ◽  
Florian Buchholz ◽  
F. G. Eich ◽  
Michael Ruggenthaler ◽  
Angel Rubio
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Kinetic Energy ◽  
Density Functional ◽  
Kinetic Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Kinetic Energy Density Functional

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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