Mar 1, 2017 · Alternatively, quantum Monte Carlo methods21-23 have been developed to solve quantum mechanical problems with high accuracy in a stochastic way.

Hydrogen-transfer reactions are an important class of reactions in many chemical and biological processes. Barrier heights of H-transfer ...

Quantum Monte-Carlo method can usually provide reliable results for large systems. Performance of fixed-node diffusion quantum Monte-Carlo method (FN-DMC) on ...

Jan 13, 2017 · Our results show that barrier heights of these reactions can be calculated rather accurately using FN-DMC and the mean absolute error is 1.0 ...

Feb 2, 2024 · According to our results, diffuse basis functions are important in achieving reliable barrier heights and complexation energies with FN-DMC, ...

Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method ; Journal: Journal of Computational Chemistry, 2017, № 11, p. 798-806.

Mar 29, 2017 · The barrier heights are calculated by subtracting the DMC total energies of the products and reactants to the transition states. We employ the ...

Mar 29, 2017 · Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer ...

Missing: transfer | Show results with:transfer

The DMC results are robust to changes in the nodal surface, as assessed by using different mean-field techniques to generate single determinant wave functions.