@inproceedings{e395da1fffcf424cbc61d4078f6b6939,
title = "Calibrating quantum chemistry: A multi-teraflop, parallel-vector, full-configuration interaction program for the Cray-X1",
abstract = "We describe an efficient parallel and vector algorithm for solving huge eigen-vector problems in quantum chemistry. An automatically adaptive, single-vector, iterative diagonalization method was also developed to reduce the memory requirement and avoid an I/O bottleneck. Our initial full-configuration interaction calculation solved for an eigenvector with 65 billion coefficients and was performed on 432 MSPs of the Oak Ridge National Laboratory Cray-X1. One matrix-vector multiplication took about 4 minutes, with 25 iterations being required for a tightly converged result. The aggregate performance was 3.4TFLOP/s (62\% of peak speed).",
author = "Zhengting Gan and Harrison, \{Robert J.\}",
note = "Publisher Copyright: {\textcopyright} 2005 IEEE.; 2005 ACM/IEEE Conference on Supercomputing, SC 2005 ; Conference date: 12-11-2005 Through 18-11-2005",
year = "2005",
doi = "10.1109/SC.2005.17",
language = "English",
series = "Proceedings of the International Conference on Supercomputing",
publisher = "Association for Computing Machinery",
booktitle = "Proceedings of the ACM/IEEE SC 2005 Conference, SC 2005",
}