skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Final report for next generation multi-scale quantum simulation software for strongly correlated materials

Abstract

The goal of this project was to develop a new formalism for the correlated electron problem, which we call, the Multi Scale Many Body formalism. This report will focus on the work done at the Louisiana State University (LSU) since the mid term report. The LSU group moved from the University of Cincinnati (UC) to LSU in the summer of 2008. In the last full year at UC, only half of the funds were received and it took nearly two years for the funds to be transferred from UC to LSU . This effectively shut down the research at LSU until the transfer was completed in 2011, there were also two no-cost extensions of the grant until August of this year. The grant ended for the other SciDAC partners at Davis and ORNL in 2011. Since the mid term report, the LSU group has published 19 papers [P1-P19] acknowledging this SciDAC, which are listed below. In addition, numerous invited talked acknowledged the SciDAC. Below, we will summarize the work at LSU since the mid-term report and mainly since funding resumed. The projects include the further development of multi-scale methods for correlated systems (1), the study of quantum criticality at finitemore » doping in the Hubbard model (2), the description of a promising new method to study Anderson localization with a million-fold reduction of computational complexity!, the description of other projects (4), and (5) a workshop to close out the project that brought together exascale program developers (Stellar, MPI, OpenMP,...) with applications developers.« less

Authors:
 [1]
  1. Louisiana State Univ., Baton Rouge, LA (United States)
Publication Date:
Research Org.:
Louisiana State Univ., Baton Rouge, LA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1163994
Report Number(s):
DOE-LSU-05274
DOE Contract Number:
SC0005274
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
97 MATHEMATICS AND COMPUTING

Citation Formats

Jarrell, Mark. Final report for next generation multi-scale quantum simulation software for strongly correlated materials. United States: N. p., 2014. Web. doi:10.2172/1163994.
Jarrell, Mark. Final report for next generation multi-scale quantum simulation software for strongly correlated materials. United States. doi:10.2172/1163994.
Jarrell, Mark. 2014. "Final report for next generation multi-scale quantum simulation software for strongly correlated materials". United States. doi:10.2172/1163994. https://www.osti.gov/servlets/purl/1163994.
@article{osti_1163994,
title = {Final report for next generation multi-scale quantum simulation software for strongly correlated materials},
author = {Jarrell, Mark},
abstractNote = {The goal of this project was to develop a new formalism for the correlated electron problem, which we call, the Multi Scale Many Body formalism. This report will focus on the work done at the Louisiana State University (LSU) since the mid term report. The LSU group moved from the University of Cincinnati (UC) to LSU in the summer of 2008. In the last full year at UC, only half of the funds were received and it took nearly two years for the funds to be transferred from UC to LSU . This effectively shut down the research at LSU until the transfer was completed in 2011, there were also two no-cost extensions of the grant until August of this year. The grant ended for the other SciDAC partners at Davis and ORNL in 2011. Since the mid term report, the LSU group has published 19 papers [P1-P19] acknowledging this SciDAC, which are listed below. In addition, numerous invited talked acknowledged the SciDAC. Below, we will summarize the work at LSU since the mid-term report and mainly since funding resumed. The projects include the further development of multi-scale methods for correlated systems (1), the study of quantum criticality at finite doping in the Hubbard model (2), the description of a promising new method to study Anderson localization with a million-fold reduction of computational complexity!, the description of other projects (4), and (5) a workshop to close out the project that brought together exascale program developers (Stellar, MPI, OpenMP,...) with applications developers.},
doi = {10.2172/1163994},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2014,
month =
}

Technical Report:

Save / Share:
  • This report summarizes the accomplishments of the University of California Davis team which is part of a larger SciDAC collaboration including Mark Jarrell of Louisiana State University, Karen Tomko of the Ohio Supercomputer Center, and Eduardo F. D'Azevedo and Thomas A. Maier of Oak Ridge National Laboratory. In this report, we focus on the major UCD accomplishments. As the paper authorship list emphasizes, much of our work is the result of a tightly integrated effort; hence this compendium of UCD efforts of necessity contains some overlap with the work at our partner institutions.
  • The parquet formalism to calculate the two-particle Green s functions of large systems requires the solution of a large, sparse, complex system of quadratic equations. If Nf Matsubara frequencies are used for a system of size Nc , and Newton s method is used to solve the nonlinear system, the Jacobian system has O(8Nt^3 ) variables and O(40Nt^4 ) complex entries where Nt = Nc Nf . For Nt = 1024, the nonlinear system has over 8.5 billion degrees of freedom and the sparse Jacobian will require over 351 TBytes of memory. The Jacobian is very expensive to store butmore » the matrix-vector products can be computed directly. We are developing a highly scalable parallel solver that uses both OpenMP and MPI to exploit the multicore nodes. We present initial scalability results on the Cray XT5 that suggests the code can be scaled to solve larger problems with Nt 1024.« less
  • In this final report, we present preliminary results of ground state phases of interacting spinless Dirac fermions. The name "Dirac fermion" originates from the fact that low-energy excitations of electrons hopping on the honeycomb lattice are described by a relativistic Dirac equation. Dirac fermions have received much attention particularly after the seminal work of Haldale1 which shows that the quantum Hall physics can be realized on the honeycomb lattice without magnetic fields. Haldane's work later becomes the foundation of topological insulators (TIs). While the physics of TIs is based largely on spin-orbit coupled non-interacting electrons, it was conjectured that topologicalmore » insulators can be induced by strong correlations alone.« less
  • This document builds on the discussion notes from September 21, 2006. It provides a summary of the ideas relating to the scenario bank tables and their associated requirements. Two conceptual groupings were identified for the contents requirements of the scenario bank. The first, called ProjectTemplate, shall consist of <Project, Scenarios, and Miscellaneous Files> groups. The second, ProjectArchive, shall consist of groups of <Project, Scenarios, Results, and Miscellaneous Files>. The figure below illustrates the multiplicity of the associations between the different tables, with color coding used to distinguish between current MESA (brown) and USDA (light green) requirements. Scenario bank tables aremore » shown in black with their general contents specified within the box. The metadata associated with each table is expected to include database key information as well as relevant timestamps. Each File is expected to be a file with an arbitrary format.« less