Development of Problem Solving Environment for Large Scale Electronic Structure Calculations Based on Tight Binding Method

2010 ◽  
Vol 5 (4) ◽  
pp. 195-203
Author(s):  
Kentaro Takai ◽  
Chioko Kaneta ◽  
Yuji Uehara ◽  
Yoshimasa Kadooka
Keyword(s):  
Electronic Structure ◽  
Problem Solving ◽  
Large Scale ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Problem Solving Environment ◽  
Tight Binding Method ◽  
Structure Calculations

ELECTRONIC STRUCTURE CALCULATIONS ON MoTe2 WITH ROTATED PLANES

2005 ◽  
Vol 19 (26) ◽  
pp. 3933-3943
Author(s):  
A. TLAHUICE ◽  
E. FLORES ◽  
D. H. GALVÁN
Keyword(s):  
Electronic Structure ◽  
Diffraction Pattern ◽  
Tight Binding ◽  
Electronic Structure Calculations ◽  
Experimental Measurements ◽  
Metallic Behavior ◽  
Tight Binding Method ◽  
Total Energies ◽  
Structure Calculations ◽  
Good Agreement

Electronic structure calculations have been carried out using Extended Hückel tight-binding method for 2 H — MoTe 2 for the cases both unrotated and with rotated planes. It has been found that relative rotations of the tellurium layers ranging from 5 to 16 degrees have the same total energies and total energies/atom as the unrotated structure. Moreover, an increased in metallic behavior has been observed, as long as the degrees of rotated planes are increased. Finally, good agreement has been found among previous experimental measurements in the diffraction pattern of irradiated MoTe 2 and our calculated 5, 6 and 7 degrees of rotations.

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

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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