Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Moller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of similar to 25 meV. For coronene, DMC agrees well with MP2, giving an adsorption energy of similar to 40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 +/- 5 meV. Density functional theory (DFT) calculations with various exchange-correlation functionals, including van der Waals corrected functionals, predict a wide range of binding energies on all three systems. The present DMC results are a step toward filling the gap in accurate benchmark data on weakly bound systems. These results can help us to understand the performance of current DFT based methods, and may aid in the development of improved approaches. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3569134]

Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

Alfe D
2011

Abstract

Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Moller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of similar to 25 meV. For coronene, DMC agrees well with MP2, giving an adsorption energy of similar to 40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 +/- 5 meV. Density functional theory (DFT) calculations with various exchange-correlation functionals, including van der Waals corrected functionals, predict a wide range of binding energies on all three systems. The present DMC results are a step toward filling the gap in accurate benchmark data on weakly bound systems. These results can help us to understand the performance of current DFT based methods, and may aid in the development of improved approaches. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3569134]
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11588/753502
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