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

Journal Article · · Journal of Chemical Theory and Computation
DOI:https://doi.org/10.1021/ct500617z· OSTI ID:1185355
 [1];  [1];  [1];  [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
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In highly accurate diffusion quantum Monte Carlo (QMC) studies of the adsorption and diffusion of atomic lithium in AA-stacked graphite are compared with van der Waals-including density functional theory (DFT) calculations. Predicted QMC lattice constants for pure AA graphite agree with experiment. Pure AA-stacked graphite is shown to challenge many van der Waals methods even when they are accurate for conventional AB graphite. Moreover, the highest overall DFT accuracy, considering pure AA-stacked graphite as well as lithium binding and diffusion, is obtained by the self-consistent van der Waals functional vdW-DF2, although errors in binding energies remain. Empirical approaches based on point charges such as DFT-D are inaccurate unless the local charge transfer is assessed. Our results demonstrate that the lithium carbon system requires a simultaneous highly accurate description of both charge transfer and van der Waals interactions, favoring self-consistent approaches.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Center for Nanophase Materials Sciences (CNMS); Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
OSTI ID:
1185355
Alternate ID(s):
OSTI ID: 1210240
OSTI ID: 1385343
Journal Information:
Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 10; ISSN 1549-9618
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (41)

Intercalation of lithium into graphite and other carbons journal August 1975
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Ab initio molecular simulations with numeric atom-centered orbitals journal November 2009
Multideterminant Wave Functions in Quantum Monte Carlo journal June 2012
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy journal September 2013
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions journal June 2014
Lithium Diffusion in Graphitic Carbon journal March 2010
Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study journal May 2010
Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems journal February 2014
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles journal January 2012
Ab initio thermodynamics and phase diagram of solid magnesium: A comparison of the LDA and GGA journal November 2006
Energy-consistent pseudopotentials for quantum Monte Carlo calculations journal June 2007
The growth of AA graphite on (111) diamond journal December 2008
Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study journal October 2008
Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited journal April 2010
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations journal April 2011
A simplified implementation of van der Waals density functionals for first-principles molecular dynamics applications journal June 2012
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
Theoretical study of lithium graphite. I. Band structure, density of states, and Fermi-surface properties journal November 1978
Self-interaction correction to density-functional approximations for many-electron systems journal May 1981
Projector augmented-wave method journal December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Higher-accuracy van der Waals density functional journal August 2010
Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations journal September 2010
Diffusion quantum Monte Carlo study of the equation of state and point defects in aluminum journal April 2012
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids journal February 2013
Quantum Monte Carlo applied to solids journal December 2013
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations journal September 2014
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms journal June 2001
Inhomogeneous backflow transformations in quantum Monte Carlo calculations journal December 2006
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes journal August 2009
Nature and Strength of Interlayer Binding in Graphite journal November 2009
Accurate and Efficient Method for Many-Body van der Waals Interactions journal June 2012
Generalized Gradient Approximation Made Simple journal October 1996
Quantum Monte Carlo Study of the Optical and Diffusive Properties of the Vacancy Defect in Diamond journal August 2003
Van der Waals Density Functional for General Geometries journal June 2004
Quantum Monte Carlo simulations of solids journal January 2001
Van der Waals Interactions Between Organic Adsorbates and at Organic/Inorganic Interfaces journal June 2010

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