The quantum Monte Carlo method is used to provide accurate electronic energies of several isomers of C20. Although C20 has been the subject of earlier QMC studies, the magnitude of the errors due to use of a single determinant trial function are unknown. In this investigation, DMC calculations are performed using multi-configurational trial functions to better represent the nodal surfaces, and thus give more accurate QMC energies.

Quantum Monte Carlo calculations of the relative energy of C<sub>20</sub> isomers

248th National Meeting (2014)

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Quantum Monte Carlo calculations of the relative energy of C20 isomers

Quantum Monte Carlo calculations of the relative energy of C₂₀ isomers