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arXiv · 0803.4444

Conjugate gradient heatbath for ill-conditioned actions

Michele Ceriotti·Giovanni Bussi·Michele Parrinello
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Abstract

We present a method for performing sampling from a Boltzmann distribution of an ill-conditioned quadratic action. This method is based on heatbath thermalization along a set of conjugate directions, generated via a conjugate-gradient procedure. The resulting scheme outperforms local updates for matrices with very high condition number, since it avoids the slowing down of modes with lower eigenvalue, and has some advantages over the global heatbath approach, compared to which it is more stable and allows for more freedom in devising case-specific optimizations.

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Michele Ceriotti, Giovanni Bussi, Michele Parrinello. 2008-03-31. Conjugate gradient heatbath for ill-conditioned actions. https://doi.org/10.1103/physreve.76.026707

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