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We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules...
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An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization...
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An algorithm is introduced for the search of a volume, in the three-dimensional space, which maximizes the probability of finding να up electrons and ν β down electrons inside the volume, all the other electrons being ou...