Modeling and Simulation for the Accelerated Development of Materials

Award Information
Agency: Department of Defense
Branch: Air Force
Contract: FA8650-05-C-5421
Agency Tracking Number: F041-155-0296
Amount: $883,901.00
Phase: Phase II
Program: SBIR
Awards Year: 2005
Solicitation Year: 2004
Solicitation Topic Code: AF04-155
Solicitation Number: 2004.1
Small Business Information
4401 Dayton-Xenia Road, Dayton, OH, 45432
DUNS: 074689217
HUBZone Owned: N
Woman Owned: N
Socially and Economically Disadvantaged: N
Principal Investigator
 Kiet Nguyen
 Research Scientist
 (937) 255-3808
Business Contact
 Francis Williams, Jr.
Title: Contracts Manager
Phone: (937) 426-6900
Research Institution
The proliferation of lasers in industrial and military applications requires R&D for materials to protect against accidental and adversarial exposure to personnel and equipment. However, new and improved materials development is time consuming and evolutionary, and hence it is essential to develop a predictive modeling and simulation approach that will lead to accelerated design. Realistic material modeling and simulation will not only provide a fundamental understanding, but also allow the a priori prediction of spectral properties such as color and intensity, leading to a more rational design and an accelerated development. The realistic modeling of optical properties will be accomplished by developing and implementing methods to incorporate vibronic and solvent effects into coupled cluster (CC) methods and time-dependent density functional theory (TDDFT). The equations of motion (EOM)-CC methods provide consistently reliable access to excited states. However, these methods are generally very time-consuming. Thus, parallel local CC codes will be developed to improve the effective scaling of these methods. The new EOM-CC codes for predicting ground and excited state energies and properties will provide highly accurate benchmarks for the testing/developing of new and improved functionals for TDDFT.

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

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