scholarly journals Controlling Errors in Recursive Fermi–Dirac Operator Expansions with Applications in Electronic Structure Theory

2012 ◽  
Vol 34 (1) ◽  
pp. B1-B23 ◽  
Author(s):  
Emanuel H. Rubensson
Keyword(s):  
Electronic Structure ◽  
Dirac Operator ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Operator Expansions

The VENUS/NWChem software package. Tight coupling between chemical dynamics simulations and electronic structure theory

2014 ◽  
Vol 185 (3) ◽  
pp. 1074-1080 ◽  
Author(s):  
Upakarasamy Lourderaj ◽  
Rui Sun ◽  
Swapnil C. Kohale ◽  
George L. Barnes ◽  
Wibe A. de Jong ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Software Package ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Tight Coupling ◽  
Dynamics Simulations
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