scholarly journals Periodic Electronic Structure Calculations with the Density Matrix Embedding Theory

2019 ◽  
Vol 16 (1) ◽  
pp. 130-140 ◽  
Author(s):  
Hung Q. Pham ◽  
Matthew R. Hermes ◽  
Laura Gagliardi
Keyword(s):  
Electronic Structure ◽  
Density Matrix ◽  
Electronic Structure Calculations ◽  
Embedding Theory ◽  
Matrix Embedding ◽  
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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