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.
@article{arxiv.cond-mat/0111486,
title = {Derivatives of the fixed-node energy},
author = {S. De Palo and S. Moroni and S. Baroni},
journal= {arXiv preprint arXiv:cond-mat/0111486},
year = {2007}
}
Comments
4 pages, 3 figures, Proceedings of Quantum Monte Carlo meeting, Trento (Italy) from July 3rd to July 6th, 2001