Coupled Cluster Theory (CCT)

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA9550-10-C-0158
Agency Tracking Number: F09B-T40-0097
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
DECISIVE ANALYTICS Corporation
1235 South Clark Street, Suite 400, Arlington, VA, 22202
DUNS: 036593457
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Micah Abrams
 Senior Engineer
 (703) 414-5037
 micah.abrams@dac.us
Business Contact
 Kelly McClelland
Title: VP, Administration
Phone: (703) 414-5024
Email: kelly.mcclelland@dac.us
Research Institution
 Virginia Polytechnic Institute
 Katie (Lucas) Reaves
 1880 Pratt Drive
Suite 2006 (0170)
Blacksburg, VA, 24060
 (540) 231-3193
 Nonprofit college or university
Abstract
Single-reference coupled cluster (SRCC) methods have revolutionized our ability to accurately predict molecular energies and properties. As new developments in theory and computer science extend the application of SRCC methods to larger and larger systems, advancements in coupled cluster methods for studying multi-reference systems have lagged far behind. DECISIVE ANALYTICS Corporation has teamed with Professor Edward Valeev from Virginia Tech to propose a robust, efficient, easy-to-use coupled cluster method applicable to ground-state and excited-state molecular properties. The parallel explicitly-correlated importance-sampling coupled cluster method (ISCC-F12) will extend the ability to accurately predict molecular energies and properties to large multi-reference applications through a unique combination of an arbitrary-order, general active-space sampling algorithm, a universal perturbative explicitly-correlated basis set incompleteness correction, and an efficient parallel block-sparse multi-dimensional tensor contraction library. BENEFIT: The parallel ISCC-F12 method being developed under this effort has the potential to provide unparalleled accuracy to larger multi-reference applications than ever before. Our method can provide the AFOSR with a predictive tool to study the energy and properties of ground-state and excited-state potential energy surfaces, polyradical species, and low-spin transition metal compounds that are often encountered in the discovery of new energetic materials for propellants and explosives, insensitive munitions, fuels, and gas generators. The parallel ISCC-F12 method will, for the first time, enable scientists to study multi-reference applications without choosing an active-space or hand-selecting reference configurations. DECISIVE ANALYTICS Corporation and Professor Edward Valeev from Virginia Tech have developed related technologies for multi-reference applications and our team is well-positioned to take advantage of the technology developed under this STTR.

* information listed above is at the time of submission.

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