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Conjugate gradient heatbath for ill-conditioned actions

Authors :
Ceriotti, Michele
Bussi, Giovanni
Parrinello, Michele
Source :
M. Ceriotti, G. Bussi and M. Parrinello, Phys. Rev. E 76, 026707 (2007)
Publication Year :
2008

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.

Details

Database :
arXiv
Journal :
M. Ceriotti, G. Bussi and M. Parrinello, Phys. Rev. E 76, 026707 (2007)
Publication Type :
Report
Accession number :
edsarx.0803.4444
Document Type :
Working Paper
Full Text :
https://doi.org/10.1103/PhysRevE.76.026707