An improved SCPF scheme for polarization energy calculations.
Convergence of the Self-Consistent Polarization Field (SCPF) method of polarization energy calculations for organic molecular materials is analysed. Use of the Conjugate Gradients method for solving the SCPF equations is proposed. Efficiency of both the original and the newly proposed approach is compared for selected model systems. Brief discussion of the factors influencing the performance of Krylov-space-based methods for polarization energy calculations is presented.
Mazur
Grzegorz
G
Department of Computational Methods in Chemistry, Jagiellonian University, Ingardena 3, 30-060 Kraków, Poland. mazur@chemia.uj.edu.pl