Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets

2018 ◽  
Vol 148 (3) ◽  
pp. 034105 ◽  
Author(s):  
Xing Zhang ◽  
Emily A. Carter
Keyword(s):  
Matrix Representation ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Electron Densities ◽  
Orbital Basis

scholarly journals Analysis of atomic orbital basis sets from the projection of plane-wave results

1996 ◽  
Vol 8 (21) ◽  
pp. 3859-3880 ◽  
Author(s):  
Daniel Sánchez-Portal ◽  
Emilio Artacho ◽  
José M Soler
Keyword(s):  
Plane Wave ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis

Atomic orbital basis sets for use with effective core potentials

2000 ◽  
Vol 77 (2) ◽  
pp. 516-520 ◽  
Author(s):  
J.-P. Blaudeau ◽  
S. R. Brozell ◽  
S. Matsika ◽  
Z. Zhang ◽  
R. M. Pitzer
Keyword(s):  
Atomic Orbital ◽  
Basis Sets ◽  
Orbital Basis ◽  
Effective Core Potentials

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

2015 ◽  
Vol 143 (5) ◽  
pp. 054107 ◽  
Author(s):  
Stefan Grimme ◽  
Jan Gerit Brandenburg ◽  
Christoph Bannwarth ◽  
Andreas Hansen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Basis Sets ◽  
Functional Theory ◽  
Orbital Basis
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