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Title: Teraflop Computing for Nanoscience

Abstract

Over the last three decades there has been significant progress in the first principles methods for calculating the properties of materials at the quantum level. They have largely been based on the local density approximation (LDA) to density functional theory (DFT). However, nanoscience places new demands on these first principles methods because of the thousands to millions of atoms present in even the simplest of nano-structured materials. Recent advances in the locally self-consistent multiple scattering (LSMS) method are making the direct quantum mechanical simulation of nano-structured materials possible. The LSMS method is an order-N approach to first principles electronic structure calculation. It is highly scalable on massively parallel processing supercomputers, and is suited for performing large unit cell simulations to study the electronic and magnetic properties of materials with complex structure. In this presentation, we show that the LSMS accomplishes the first step towards understanding the electronic and magnetic structure of nano-structured materials with dimension size close to 10 nanometers (nm). As an example, we describe a 16,000 atom calculation of the electronic and magnetic structure calculated for an iron nanoparticle embedded in iron aluminide crystal matrix.

Authors:
 [1];  [2];  [2];  [2];  [2];  [3]
  1. Pittsburgh Supercomputing Center
  2. ORNL
  3. Florida Atlantic University
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
978181
DOE Contract Number:  
DE-AC05-00OR22725
Resource Type:
Conference
Resource Relation:
Conference: 2006 Conference on Computing in Nanotechnology (CNAN '06), Las Vegas, NV, USA, 20060626, 20060629
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; APPROXIMATIONS; ATOMS; DIMENSIONS; ELECTRONIC STRUCTURE; FUNCTIONALS; IRON; MAGNETIC PROPERTIES; MULTIPLE SCATTERING; PARALLEL PROCESSING; SIMULATION; SUPERCOMPUTERS

Citation Formats

Wang, Yang, Stocks, George Malcolm, Rusanu, Aurelian, Nicholson, Don M, Eisenbach, Markus, and Faulkner, John Sam. Teraflop Computing for Nanoscience. United States: N. p., 2006. Web.
Wang, Yang, Stocks, George Malcolm, Rusanu, Aurelian, Nicholson, Don M, Eisenbach, Markus, & Faulkner, John Sam. Teraflop Computing for Nanoscience. United States.
Wang, Yang, Stocks, George Malcolm, Rusanu, Aurelian, Nicholson, Don M, Eisenbach, Markus, and Faulkner, John Sam. Sun . "Teraflop Computing for Nanoscience". United States. doi:.
@article{osti_978181,
title = {Teraflop Computing for Nanoscience},
author = {Wang, Yang and Stocks, George Malcolm and Rusanu, Aurelian and Nicholson, Don M and Eisenbach, Markus and Faulkner, John Sam},
abstractNote = {Over the last three decades there has been significant progress in the first principles methods for calculating the properties of materials at the quantum level. They have largely been based on the local density approximation (LDA) to density functional theory (DFT). However, nanoscience places new demands on these first principles methods because of the thousands to millions of atoms present in even the simplest of nano-structured materials. Recent advances in the locally self-consistent multiple scattering (LSMS) method are making the direct quantum mechanical simulation of nano-structured materials possible. The LSMS method is an order-N approach to first principles electronic structure calculation. It is highly scalable on massively parallel processing supercomputers, and is suited for performing large unit cell simulations to study the electronic and magnetic properties of materials with complex structure. In this presentation, we show that the LSMS accomplishes the first step towards understanding the electronic and magnetic structure of nano-structured materials with dimension size close to 10 nanometers (nm). As an example, we describe a 16,000 atom calculation of the electronic and magnetic structure calculated for an iron nanoparticle embedded in iron aluminide crystal matrix.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2006},
month = {Sun Jan 01 00:00:00 EST 2006}
}

Conference:
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