scholarly journals Massively parallel full configuration interaction. Benchmark electronic structure calculations on the Intel Touchstone Delta

1994 ◽  
Author(s):  
R.J. Harrison ◽  
E.A. Stahlberg
Keyword(s):  
Electronic Structure ◽  
Configuration Interaction ◽  
Electronic Structure Calculations ◽  
Massively Parallel ◽  
Full Configuration Interaction ◽  
Structure Calculations

scholarly journals GPAW - massively parallel electronic structure calculations with Python-based software

2011 ◽  
Vol 4 ◽  
pp. 17-25 ◽  
Author(s):  
Jussi Enkovaara ◽  
Nichols A. Romero ◽  
Sameer Shende ◽  
Jens J. Mortensen
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Massively Parallel ◽  
Structure Calculations

A massively-parallel electronic-structure calculations based on real-space density functional theory

2010 ◽  
Vol 229 (6) ◽  
pp. 2339-2363 ◽  
Author(s):  
Jun-Ichi Iwata ◽  
Daisuke Takahashi ◽  
Atsushi Oshiyama ◽  
Taisuke Boku ◽  
Kenji Shiraishi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Massively Parallel ◽  
Functional Theory ◽  
Space Density ◽  
Structure Calculations
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