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Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations

Pozzo, M; Alfe, D; (2008) Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations. PHYS REV B , 78 (24) , Article 245313. 10.1103/PhysRevB.78.245313.

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Abstract

We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H-2 dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the single-particle orbitals used to construct the trial wave functions. Extensive tests on system size, time step, and other sources of errors, performed on periodically repeated systems of up to 550 atoms, show that all these errors together can be reduced to similar to 0.03 eV. The DMC dissociation barrier is calculated to be 1.18 +/- 0.03 eV and is compared to those obtained with density-functional theory using various exchange-correlation functionals, with values ranging between 0.44 and 1.07 eV.

Type:Article
Title:Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations
DOI:10.1103/PhysRevB.78.245313
Keywords:dissociation, hydrogen, Monte Carlo methods, pseudopotential methods, reaction kinetics theory, surface chemistry, TOTAL-ENERGY CALCULATIONS, AUGMENTED-WAVE METHOD, ELASTIC BAND METHOD, SADDLE-POINTS, BASIS-SET, SURFACE, ADSORPTION, METALS, PSEUDOPOTENTIALS, SIMULATIONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Earth Sciences

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