scholarly journals Linear-scaling density-functional-theory technique: The density-matrix approach

1996 ◽  
Vol 53 (11) ◽  
pp. 7147-7157 ◽  
Author(s):  
E. Hernández ◽  
M. J. Gillan ◽  
C. M. Goringe
Keyword(s):  
Density Functional Theory ◽  
Density Matrix ◽  
Density Functional ◽  
Linear Scaling ◽  
Matrix Approach ◽  
Functional Theory ◽  
Theory Technique

A real-space stochastic density matrix approach for density functional electronic structure

2015 ◽  
Vol 17 (47) ◽  
pp. 31472-31479 ◽  
Author(s):  
Thomas L. Beck
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Matrix ◽  
Ground State ◽  
Density Functional ◽  
Particle Density ◽  
Stochastic Approach ◽  
Real Space ◽  
Matrix Approach ◽  
Functional Theory

A novel stochastic approach aimed at solving for the ground-state one-particle density matrix in density functional theory is developed.

scholarly journals Linear scaling algorithm of real-space density functional theory of electrons with correlated overlapping domains

2012 ◽  
Vol 183 (8) ◽  
pp. 1664-1673 ◽  
Author(s):  
Nobuko Ohba ◽  
Shuji Ogata ◽  
Takahisa Kouno ◽  
Tomoyuki Tamura ◽  
Ryo Kobayashi
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Real Space ◽  
Linear Scaling ◽  
Functional Theory ◽  
Space Density ◽  
Overlapping Domains

Linear Scaling Constrained Density Functional Theory in CONQUEST

2011 ◽  
Vol 7 (4) ◽  
pp. 884-889 ◽  
Author(s):  
Alex M. P. Sena ◽  
Tsuyoshi Miyazaki ◽  
David R. Bowler
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Linear Scaling ◽  
Functional Theory
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