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):  
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Energy Minimization ◽  
Large Scale ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Trace resetting density matrix purification in O(N) self-consistent-field theory

2003 ◽  
Vol 118 (19) ◽  
pp. 8611-8620 ◽  
Author(s):  
Anders M. N. Niklasson ◽  
C. J. Tymczak ◽  
Matt Challacombe
Keyword(s):  
Field Theory ◽  
Density Matrix ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory

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

1993 ◽  
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

scholarly journals A density matrix approach to the convergence of the self-consistent field iteration

2019 ◽  
Vol 0 (0) ◽  
pp. 0-0
Author(s):  
Parikshit Upadhyaya ◽  
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Elias Jarlebring ◽  
Emanuel H. Rubensson ◽  
Keyword(s):  
Density Matrix ◽  
The Self ◽  
Matrix Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field
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