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Title: The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations

Abstract

The Linearly Scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.

Authors:
; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
Computational Research Division; National Energy Research Scientific Computing Division
OSTI Identifier:
964376
Report Number(s):
LBNL-2162E
TRN: US200919%%533
DOE Contract Number:  
DE-AC02-05CH11231
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
97; ACCURACY; ALGORITHMS; ATOMS; CALCULATION METHODS; ELECTRONIC STRUCTURE; PERFORMANCE; SOLAR CELLS

Citation Formats

Zhao, Zhengji, Meza, Juan, Lee, Byounghak, Shan, Hongzhang, Strohmaier, Erich, Bailey, David, and Wang, Lin-Wang. The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations. United States: N. p., 2009. Web. doi:10.2172/964376.
Zhao, Zhengji, Meza, Juan, Lee, Byounghak, Shan, Hongzhang, Strohmaier, Erich, Bailey, David, & Wang, Lin-Wang. The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations. United States. https://doi.org/10.2172/964376
Zhao, Zhengji, Meza, Juan, Lee, Byounghak, Shan, Hongzhang, Strohmaier, Erich, Bailey, David, and Wang, Lin-Wang. Fri . "The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations". United States. https://doi.org/10.2172/964376. https://www.osti.gov/servlets/purl/964376.
@article{osti_964376,
title = {The Linearly Scaling 3D Fragment Method for Large Scale Electronic Structure Calculations},
author = {Zhao, Zhengji and Meza, Juan and Lee, Byounghak and Shan, Hongzhang and Strohmaier, Erich and Bailey, David and Wang, Lin-Wang},
abstractNote = {The Linearly Scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.},
doi = {10.2172/964376},
url = {https://www.osti.gov/biblio/964376}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2009},
month = {6}
}