Accelerated Purification Using Generalized Nonpurifying Intermediate Functions for Large-Scale Self-Consistent Field Calculations

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Vol 7 (12) ◽  
pp. 3853-3858 ◽  
Author(s):  
Jaehoon Kim ◽  
Yousung Jung
Keyword(s):  
Large Scale ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Large scale random phase calculations for direct self-consistent field wavefunctions

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Vol 172 (1) ◽  
pp. 13-20 ◽  
Author(s):  
Henrik Koch ◽  
Hans Ågren ◽  
Poul Jørgensen ◽  
Trygve Helgaker ◽  
Hans Jørgen Aa. Jensen
Keyword(s):  
Large Scale ◽  
Random Phase ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Curvy steps for density matrix-based energy minimization: Application to large-scale self-consistent-field calculations

2003 ◽  
Vol 118 (14) ◽  
pp. 6144-6151 ◽  
Author(s):  
Yihan Shao ◽  
Chandra Saravanan ◽  
Martin Head-Gordon ◽  
Christopher A. White
Keyword(s):  
Density Matrix ◽  
Energy Minimization ◽  
Large Scale ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

On the computation of large-scale self-consistent-field iterations

2017 ◽  
Vol 55 (5) ◽  
pp. 1158-1172 ◽  
Author(s):  
F. M. Gomes ◽  
J. M. Martínez ◽  
M. Raydan
Keyword(s):  
Large Scale ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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