An ergodic measure for Diffusion Monte Carlo ground state wavefunctions: Application to a hydrogen cluster with an isotopic impurity

Electrolyte clusters as hydrogen sponges: diffusion Monte Carlo simulations

“…The large number of independent walks is used to monitor the reproducibility of the energy and the wavefunction, and to estimate the ergodic measure for wavefunctions using a recently developed approach. 51,52…”

“…The large number of independent walks is used to monitor the reproducibility of the energy and the wavefunction, and to estimate the ergodic measure for wavefunctions using a recently developed approach. 51,52 The metric tensor for a n D dipoles EC + (H 2 ) n is stored in a n t = 5(n + n D ) + 3 vector G m , whose entries are the effective masses for each of the n t degrees of freedom. n D is 106 for EC106 and 6 for EC6.…”

Diffusion Monte Carlo approaches for studying nuclear quantum effects in fluxional molecules

“…Like the energy, the quality of the wave function will be sensitive to the size of the ensemble 96 . In fact, it will be more sensitive to the ensemble size than the energy is, as an error in the wave function of O ( ϵ ) leads to an error in the energy of O ( ϵ 2 ).…”

“…Like the energy, the quality of the wave function will be sensitive to the size of the ensemble. 96 In fact, it will be more sensitive to the ensemble size than the energy is, as an error in the wave function of O(ϵ) leads to an error in the energy of O (ϵ 2 ). Previously, we found that using a guiding function to describe the OH stretches and HOH bends in the external water monomers of the protonated water trimer, H 7 O 3 + , we were able to improve the convergence properties of the projection of the probability amplitude onto the degrees of freedom that were included in the definition of Φ T in Equation ( 19) as well as for intermolecular degrees of freedom, which were not included in the definition of Φ T .…”