Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

Ganesh, P.; Kim, J.; Park, C.; Yoon, M.; Reboredo, F. A.; Kent, P.R.C.

doi:10.1021/ct500617z

Title: Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods

Journal Article · Tue Dec 09 00:00:00 EST 2014 · J Chem Theory Comput

DOI:https://doi.org/10.1021/ct500617z· OSTI ID:1210240

Ganesh, P.; Kim, J.; Park, C.; Yoon, M.; Reboredo, F. A.; Kent, P.R.C.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: ERKCC61

OSTI ID:: 1210240

Journal Information:: J Chem Theory Comput, Vol. 10(12); Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia

Country of Publication:: United States

Language:: English

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