Scientific Computation Application Partnerships in Materials and Chemical Sciences, Charge Transfer and Charge Transport in Photoactivated Systems, Developing Electron-Correlated Methods for Excited State Structure and Dynamics in the NWChem Software Suite

Technical Report · Sun Nov 12 00:00:00 EST 2017

DOI:https://doi.org/10.2172/1408275· OSTI ID:1408275

Cramer, Christopher J. ^[1]

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1. Univ. of Minnesota, Minneapolis, MN (United States)

Charge transfer and charge transport in photoactivated systems are fundamental processes that underlie solar energy capture, solar energy conversion, and photoactivated catalysis, both organometallic and enzymatic. We developed methods, algorithms, and software tools needed for reliable treatment of the underlying physics for charge transfer and charge transport, an undertaking with broad applicability to the goals of the fundamental-interaction component of the Department of Energy Office of Basic Energy Sciences and the exascale initiative of the Office of Advanced Scientific Computing Research.

• Research Organization: Univ. of Minnesota, Minneapolis, MN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
• DOE Contract Number: SC0008666
• OSTI ID: 1408275
• Report Number(s): Final Report
• Resource Relation: Related Information: The material in this final report is completely documented in research publications in the primary literature as provided below.
• Country of Publication: United States
• Language: English

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
97 MATHEMATICS AND COMPUTING