Journal
MRS BULLETIN
Volume 37, Issue 5, Pages 504-512Publisher
SPRINGER HEIDELBERG
DOI: 10.1557/mrs.2012.95
Keywords
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Funding
- Center for Atomic Level Catalyst Design, an Energy Frontier Research Center
- US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001058]
- NSF [CHE-0809376, OCT 1047857, CBET 1032979]
- Consortium for Advanced Simulation of Light Water Reactors, an Energy Innovation Hub for Modeling and Simulation of Nuclear Reactors under US Department of Energy [DE-AC05-000R22725]
- British Royal Society
- NETL/RUA [662.884.001]
- FIRST center (an EFRC/DoE funded center)
- AFOSR [FA9550-10-1-0563]
- DoE [DE-FE0005867]
- AFRL/SBIR [FA8650-11-C-2185]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1005779] Funding Source: National Science Foundation
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Recent developments in reactive potentials for the simulation of complex bonding and complex chemistry are reviewed. In particular, the reactive force field and charged optimized many-body methods are two paradigms that enable atoms to autonomously determine their charge state and the nature of their local bonding environments. The capabilities of these methods are illustrated by examples involving ionic-covalent systems, a metal-covalent system, a high-k dielectric gate stack, and the interaction of water with an oxide. Prospects for future development and applications are also discussed.
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