scholarly journals The linearly scaling 3D fragment method for large scale electronic structure calculations

2009 ◽  
Author(s):  
Zhengji Zhao ◽  
Juan Meza ◽  
Byounghak Lee ◽  
Hongzhang Shan ◽  
Erich Strohmaier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Fragment Method ◽  
Structure Calculations

scholarly journals The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations

2009 ◽  
Author(s):  
Zhengji Zhao ◽  
Juan Meza ◽  
Byounghak Lee ◽  
Hongzhang Shan ◽  
Erich Strohmaier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Fragment Method ◽  
Structure Calculations

scholarly journals The linearly scaling 3D fragment method for large scale electronic structure calculations

2009 ◽  
Vol 180 ◽  
pp. 012079
Author(s):  
Zhengji Zhao ◽  
Juan Meza ◽  
Byounghak Lee ◽  
Hongzhang Shan ◽  
Erich Strohmaier ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Fragment Method ◽  
Structure Calculations

Electronic Structure Calculations on a Real-Space Mesh with Multigrid Acceleration

1995 ◽  
Vol 408 ◽  
Author(s):  
D. J. Sullivan ◽  
E. L. Briggs ◽  
C. J. Brabec ◽  
J. Bernholc
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
High Energy ◽  
Real Space ◽  
Parallel Architectures ◽  
Wurtzite Phase ◽  
Ongoing Work ◽  
Structure Calculations

AbstractWe have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long length scales or high energy cutoffs. We discuss the design of pseudopotentials for real-space grids, and the computation of ionic forces. The technique has been applied to several systems, including an isolated C60 molecule, the wurtzite phase of GaN, a 64-atom cell of GaN with the Ga d-states in valence, and a 443-atom protein. The method has been implemented on both vector and parallel architectures. We also discuss ongoing work on O(N) implementations and solvated biomolecules.

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