The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces
Chemical Physics
2017-09-05 v1 Numerical Analysis
Abstract
In a recent paper (J. Chem. Theory. Comput., 2017, 13, 180-190) we proposed the Truncated Conjugate Gradient (TCG) approach to compute the polarization energy and forces in polarizable molecular simulations. The method consists in truncating the Conjugate Gradient algorithm at a fixed predetermined order leading to a fixed computational cost and can thus be considered "non-iterative". This gives the possibility to derive analytical forces avoiding the usual energy conservation (i.e. drifts) issues occurring with iterative approaches. A key point concerns the evaluation of the 1
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Cite
@article{arxiv.1708.01539,
title = {The Truncated Conjugate Gradient (TCG), a Non-iterative/Fixed-cost Strategy for Computing Polarization in Molecular Dynamics: Fast Evaluation of Analytical Forces},
author = {Félix Aviat and Louis Lagardère and Jean-Philip Piquemal},
journal= {arXiv preprint arXiv:1708.01539},
year = {2017}
}