How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

2012 ◽  
Vol 14 (21) ◽  
pp. 7629 ◽  
Author(s):  
Masato Kobayashi ◽  
Hiromi Nakai
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Open Shell ◽  
Divide And Conquer ◽  
Linear Scaling ◽  
Structure Calculations

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

2003 ◽  
Vol 119 (15) ◽  
pp. 7651-7658 ◽  
Author(s):  
Xiaosong Li ◽  
John M. Millam ◽  
Gustavo E. Scuseria ◽  
Michael J. Frisch ◽  
H. Bernhard Schlegel
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Electronic Structure Calculations ◽  
Linear Scaling ◽  
Direct Inversion ◽  
Structure Calculations
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