Coupled Cluster Methods for Multi-Reference Applications

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-10-C-0151
Agency Tracking Number: F09B-T40-0149
Amount: $99,999.00
Phase: Phase I
Program: STTR
Awards Year: 2010
Solicitation Year: 2009
Solicitation Topic Code: AF09-BT40
Solicitation Number: 2009.B
Small Business Information
1421 NW 47th Terrace, Gainesville, FL, 32605
DUNS: 166873369
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Rodney J Bartlett
 Graduate Research Professor
 (352) 392-6974
 bartlett@qtp.ufl.edu
Business Contact
 Victor Lotrich
Title: Senior Scientist
Phone: (352) 377-8257
Email: lotrich@qtp.ufl.edu
Research Institution
 University of Florida
 Rodney J Bartlett
 Quantum Theory Project
PO Box 118435
Gainesville, FL, 32611
 (352) 392-6974
 Nonprofit college or university
Abstract
The objective of Phase I is to identify the strengths and weaknesses of the various multi-reference coupled-cluster (MRCC) methods that have been proposed for the description of molecular states depending upon near degeneracies and non-dynamic electron correlation. Such effects are encountered in bond breaking, at transition states, for complex open shell systems like transition metal atoms, and for excited states. The applicable MRCC methods include state-universal and state-specific Hilbert space approaches, and valence universal Fock space methods. They will be assessed for formal consistency and numerical performance, and further compared to the best possible single-reference CC results, which defines the state-of-the-art in the field. There is no MRCC method that yet satisfies all preferred formal properties, encouraging new developments. Armed with this MRCC assessment, in Phase II, the most promising approaches will be further generalized and written into the massively parallel ACES III system that currently runs at >80% efficiency on 40,000 processors enabling DoD scientists and others to routinely make such applications to their problems. Currently ACES offers the best and most extensive collection of single-reference CC applications for comparison. The MRCC capability in ACES III will be unique in the field providing a resource in demand throughout DoD. BENEFIT: Unique quantum chemistry software for computing highly accurate couple-cluster and multi-reference coupled-cluster wave functions for predicting molecular structures, spectra, and energetics. Software for DoD and government use and for potential commercialization.

* Information listed above is at the time of submission. *

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