Derivatives of the fixed-node energy
classification
❄️ cond-mat
keywords
derivativesenergyfixed-nodeaccountapproximatedapproximationcalculationscarlo
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We present quantum Monte Carlo calculations of total energy derivatives, consistently performed in the fixed-node approximation. Contributions from nodal displacements, neglected or approximated in previous investigations, are properly taken into account. Their impact on the efficiency is discussed.
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