Quantum Monte Carlo initialized from a four-layer Pt(111) Slater determinant yields CO hydrolysis activation barriers of 0.86 kJ/mol on Pt(111), close to a CI benchmark of 0.7 kJ/mol.
Quantum Monte Carlo Investigation of Two Cat- alytic Reaction Paths for Hydrogen Synthesis on Pt(111) in Recent Progress in Quantum Monte Carlo, vol 1234,2016p77-88
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Short time-to-solution Quantum Monte Carlo for catalysed hydrogen synthesis. Tools give CO hydrolysis activation barriers to 1kJ/mol on Pt(111)
Quantum Monte Carlo initialized from a four-layer Pt(111) Slater determinant yields CO hydrolysis activation barriers of 0.86 kJ/mol on Pt(111), close to a CI benchmark of 0.7 kJ/mol.