Variational approach to correlations in charged polymers

Summary, in English

A deterministic algorithm for calculating polymer properties is presented. It is based on a variational approach where the bond and Coulomb potentials are approximated by a quadratic trial energy. The parameters which describe average atom positions and Gaussian fluctuations, are the solutions of matrix equations. By a judicious choice of parameter representations and the use of incremental matrix inversion, an efficient iterative algorithm is constructed that is several orders of magnitude faster than Monte Carlo methods. The method is explored numerically at realistic temperatures with results that agree within 5% with those of Monte Carlo calculations.

• Author: Bo Jönsson; Carsten Peterson; Bo Söderberg
• Department/s: Physical and theoretical chemistry; Computational Biology and Biological Physics - Has been reorganised
• Publishing year: 1993
• Language: English
• Pages: 376-379
• Publication/Series: Physical Review Letters
• Volume: 71
• Issue: 3
• Links: http://dx.doi.org/10.1103/PhysRevLett.71.376
• Document type: Journal article
• Publisher: American Physical Society
• Status: Published
• ISBN/ISSN/Other: ISSN: 0031-9007