Development and testing of efficient off-loading strategies for many-body electronic structure methods: implementations of efficient decomposition techniques for two-electron integrals
EMSL Project ID
50086
Abstract
We propose to modernize the NWChem suite of computational chemistry codes towards effective utilization of the emergent hybrid parallel computer systems based on the Intel Many Integrated Core Architecture (Intel MIC) technology. The proposed research presents a unique opportunity to make major breakthroughs in performance enhancements of several key implementations of many-body techniques which are indispensable for a comprehensive understanding of complex chemical transformations. Modernized codes will be applicable to several BER relevant science drivers like studies of active sites in proteins, simulations of respiration and electron transport effects in biological systems, or photo-degradation reactions of soil organics and will be able to take full advantage of EMSL Intel MIC based CASCADE parallel systems.
Project Details
Start Date
2017-10-09
End Date
2019-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Bauman N.P. G. Low and K. Kowalski. 2019. Quantum simulations of excited states with active-space downfolded Hamiltonians. Journal of Chemical Physics 151 no. 23:Article No. 234114. PNNL-SA-146959. doi:10.1063/1.5128103
Peng B., and K. Kowalski. 2018. "Green’s function coupled cluster formulations utilizing extended inner excitations." Journal of Chemical Physics 149, no. 21:214102. PNNL-SA-136088. doi:10.1063/1.5046529
Peng B., R. Van Beeumen, D. Williams-Young, K. Kowalski, and C. Yang. 2019. "Approximate Green’s Function Coupled Cluster A Method Employing Effective Dimension Reduction." Journal of Chemical Theory and Computation 15, no. 5:3185-3196. PNNL-SA-141176. doi:10.1021/acs.jctc.9b00172