Calibrating Quantum Chemistry: A Multi-teraflop, Parallel-vector, Full-configuration Interaction Program for the Cray-X1 Session: Chemistry and Materials Science Event Type: Paper Time: 3:30pm - 4:00pm Session Chair: Brett M Bode Speaker(s): Zhengting Gan, Robert Harrison Location: 606-607 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). This paper can be found in the ACM and IEEE Digital Libaries Click here for ACM Click here for IEEE Chair/Speaker Details: Brett M Bode (Chair) Ames Laboratory Zhengting Gan The University of Tennessee Robert Harrison Oak Ridge National Laboratory