QUEST: QUantum Electron Simulation Toolbox

Version 1.0.0

Introduction

QUantum Electron Simulation Toolbox (QUEST) is a Fortran 90/95 package that implements the Determinant Quantum Monte Carlo (DQMC) method for quantum electron simulations. The original version of DQMC programs, developed by the condensed matter theory group at UCSB including R. L Sugar, D. J. Scalapino, S. R. White, and E. Y. Loh, and maintained by R. Scalettar, have been extensively used to study magnetism, metal-insulator transitions, and superconductivity in the Hubbard model. QUEST, the new version of DQMC simulations, serves three purposes.
  1. To improve simulation performance: QUEST has improved the performance of simulations by using new algorithms, like delayed update, and by integrating modern numerical kernels, BLAS/LAPACK. A six to eight times speedup had been observed for medium sized simulations.
  2. To integrate existing programs: QUEST has integrated many legacy codes by modularizing their computational components, which makes QUEST not only a single program, but a toolbox. The advantages of modularization also include the ease of maintenance and the convenience of program interfacing.
  3. To assist new simulations development: QUEST has several desired properties for developing new simulations, such as the ability of creating new lattice geometries. Several novel simulations had been done by using QUEST.
Development of QUEST is supported through a SciDAC (Scientific Discovery through Advanced Computing) grant by the U.S. Department of Energy - Office of Science, Advanced Scientific Computing Research and the National Nuclear Security Agency under the contract number DE-FC-02-06ER25793. It is a part of the project on ``Modeling Materials at the Petascale: next generation multi-scale quantum simulation software for strongly correlated materials''.

Downloading and Installation

QUEST is available as dqmc/quest1.0.tar.gz. This tarred file can be extracted by 
   tar -xzf quest1.0.tar.gz
which will create a directory 
   QUEST_1.0
To compile the library, please read the README file, which can also be found in the package directory.

Users' Guide

pdf file of QUEST Users' Guide.

Release notes

Currently, QUEST is still under development and debug. Suggestions for improvement and bug report please send to bai@cs.ucdavis.edu.

Developers and other contributors

Publications

  1. Z. Bai, W. Chen, R. Scalettar, I. Yamazaki, Robust and Efficient Numerical Linear Algebra Solvers and Applications in Quantum Mechanical Simulations. Proceedings of the 4th International Congress of Chinese Mathematician (ICCM), Edited by L. Ji, K. Liu, L. Yang, S.-T. Yau, Vol.III, pp.253--268, Higher Education Press, 2007 (pdf file)
  2. I. Yamazaki, High-quality preconditioning techniques for multi-length-scale symmetric positive definite matrices and their applications to the hybrid quantum Monte Carlo simulation of the Hubbard model. PhD Thesis, Department of Computer Science, University of California, Davis, June 2008
  3. C. N. Varney, C.-R. Lee, Z. Bai, S. Chiesa, M. Jarrell, R. T. Scalettar, Quantum Monte Carlo study of the two-dimensional fermion Hubbard model. Phy. Rev. B, 80, 075116, 2009 (DOI:10.1103/PhysRevB.80.075116) (pdf file) (selected for the the September 2009 issue of Virtual Journal of Atomic Quantum Fluids, published by the American Physical Society and the American Institute of Physics in cooperation with numerous other societies and publishers).
  4. I. Yamazaki, Z. Bai, W. Chen and R. Scalettar, A high-quality preconditioning technique for multi-length-scale symmetric positive definite linear systems. Numer. Math. Theor. Meth. Appl. Vol.2, No.4, pp.469-484, 2009 (pdf file)
  5. Z. Bai, W. Chen, R. Scalettar, I. Yamazaki, Numerical methods for Quantum Monte Carlo Simulations of the Hubbard Model. In ``Multi-Scale Phenomena in Complex Fluids'' edited by Thomas Y. Hou, Chun Liu and Jian-Guo Liu, Higher Education Press, pp.1--110, 2009 (pdf file)
  6. R. Lee, I.H. Chung, Z. Bai, Parallelization of Determinant Quantum Monte Carlo Simulation of Strongly Correlated Electron Systems Proceedings of 24th IEEE International Parallel and Distributed Processing Symposium (IPDPS 2010), Atlanta, USA, April 2010. (pdf file)
  7. E. Khatami, C.-R. Lee, Z. Bai, R. T. Scalettar and M. Jarrell, Dynamical mean field theory cluster solver with linear scaling in inverse temperature. Phys. Rev. E, Vol.81, 056703, 2010 (7 pages) (pdf file)
  8. Z. Bai, R.-C. Lee, R.-C. Li and S. Xu, Stable solutions of linear systems involving long chain of matrix multiplications, Linear Algebra and its Applications, Vol.435, pp.659-673, 2011 (preprint)
  9. R.-C. Lee and Z. Bai, Redesign of higher-level matrix algorithms for multicore and hybrid architectures and applications in quantum Monte Carlo simulation, in the Proceedings of 25th IEEE International Parallel and Distributed Processing Symposium (IPDPS 2011) (preprint)
  10. A. Tomas, C.-C. Chang, R. Scalettar and Z. Bai, Advancing large scale many-body QMC simulations on GPU accelerated multicore systems, to appear in the 26th IEEE International Parallel and Distributed Processing Symposium (IPDPS 2012) (preprint)

Copyright and License

Maintained by Zhaojun Bai, bai@cs.ucdavis.edu