scholarly journals Large-Scale First-Principles Electronic Structure Calculations for Nano-Meter Size Si Quantum Dots

2010 ◽  
Vol 8 ◽  
pp. 48-51 ◽  
Author(s):  
Jun-Ichi Iwata ◽  
Atsushi Oshiyama ◽  
Kenji Shiraishi
Keyword(s):  
Quantum Dots ◽  
Electronic Structure ◽  
First Principles ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
Si Quantum Dots ◽  
Structure Calculations

Effect of Boron and Hydrogen on the Electronic Structure of Ni3Al

1993 ◽  
Vol 319 ◽  
Author(s):  
N. Kioussis ◽  
H. Watanabe ◽  
R.G. Hemker ◽  
W. Gourdin ◽  
A. Gonis ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Density ◽  
First Principles ◽  
Electronic Structure Calculations ◽  
Interstitial Site ◽  
Octahedral Interstitial Site ◽  
Interstitial Region ◽  
Ordered Intermetallic ◽  
Lmto Method ◽  
Structure Calculations

AbstractUsing first-principles electronic structure calculations based on the Linear-Muffin-Tin Orbital (LMTO) method, we have investigated the effects of interstitial boron and hydrogen on the electronic structure of the L12 ordered intermetallic Ni3A1. When it occupies an octahedral interstitial site entirely coordinated by six Ni atoms, we find that boron enhances the charge distribution found in the strongly-bound “pure” Ni3AI crystal: Charge is depleted at Ni and Al sites and enhanced in interstitial region. Substitution of Al atoms for two of the Ni atoms coordinating the boron, however, reduces the interstitial charge density between certain atomic planes. In contrast to boron, hydrogen appears to deplete the interstitial charge, even when fully coordinated by Ni atoms. We suggest that these results are broadly consistent with the notion of boron as a cohesion enhancer and hydrogen as an embrittler.

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.

State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

2008 ◽  
Vol 227 (15) ◽  
pp. 7113-7124 ◽  
Author(s):  
Christof Vömel ◽  
Stanimire Z. Tomov ◽  
Osni A. Marques ◽  
A. Canning ◽  
Lin-Wang Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Structure Calculations
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