We present a discrete iterative interpolation scheme (DIIS) to improve the convergence rate of electrostatic calculations in the polarizable continuum model (PCM) to describe solvent effects on molecular solutes. The electrostatic calculations may easily become the bottleneck of the calculation when the solute size is large. For large molecules iterative procedures turn out to be computationally more convenient than matrix inversion or closure methods. The DIIS scheme is compared here to another iterative procedure (DAMP) and to the biconjugate gradient (BCG) method. The comparisons show that T)IIS leads to a sizeable saving of computational time for the C-PCM and IEF-PCM methods (average 40%) compared to DAMP, and more than 50% with respect to the BCG method.
An improved iterative solution to solve the electrostatic problem in the polarizable continuum model RID E-4986-2010 RID C-3671-2008
POMELLI, CHRISTIAN SILVIO;
2001-01-01
Abstract
We present a discrete iterative interpolation scheme (DIIS) to improve the convergence rate of electrostatic calculations in the polarizable continuum model (PCM) to describe solvent effects on molecular solutes. The electrostatic calculations may easily become the bottleneck of the calculation when the solute size is large. For large molecules iterative procedures turn out to be computationally more convenient than matrix inversion or closure methods. The DIIS scheme is compared here to another iterative procedure (DAMP) and to the biconjugate gradient (BCG) method. The comparisons show that T)IIS leads to a sizeable saving of computational time for the C-PCM and IEF-PCM methods (average 40%) compared to DAMP, and more than 50% with respect to the BCG method.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
