scholarly journals On the gradient for metallic systems with a local basis set

2012 ◽  
Vol 535 ◽  
pp. 187-191
Author(s):  
K. Doll
Keyword(s):  
Basis Set ◽  
Local Basis ◽  
Metallic Systems

scholarly journals Calculation of the work function with a local basis set

2006 ◽  
Vol 600 (24) ◽  
pp. L321-L325 ◽  
Author(s):  
K. Doll
Keyword(s):  
Work Function ◽  
Basis Set ◽  
Local Basis

Improving DIIS convergence for metallic systems using Gaussian basis set

2015 ◽  
Vol 635 ◽  
pp. 201-204 ◽  
Author(s):  
David Sulzer ◽  
Satoru Iuchi ◽  
Koji Yasuda
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set ◽  
Metallic Systems

Calculation of the static electronic second hyperpolarizability or χ(3) tensor of three-dimensional periodic compounds with a local basis set

2009 ◽  
Vol 131 (18) ◽  
pp. 184105 ◽  
Author(s):  
Roberto Orlando ◽  
Mauro Ferrero ◽  
Michel Rérat ◽  
Bernard Kirtman ◽  
Roberto Dovesi
Keyword(s):  
Three Dimensional ◽  
Basis Set ◽  
Second Hyperpolarizability ◽  
Local Basis

scholarly journals Optimized local basis set for Kohn–Sham density functional theory

2012 ◽  
Vol 231 (13) ◽  
pp. 4515-4529 ◽  
Author(s):  
Lin Lin ◽  
Jianfeng Lu ◽  
Lexing Ying ◽  
Weinan E
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Functional Theory ◽  
Local Basis
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