NUMERICAL-INTEGRATION OF EQUATIONS OF MOTION WITH A SELF-CONSISTENT-FIELD GIVEN BY AN IMPLICIT EQUATION

Numerical integration methods for equations of motion with the right h and side containing an implicit equation (e.g. an equation for the sel f-consistent electrostatic field in the system of polarizable molecule s) are studied. Stable second-order predictors suitable for the Verlet (leapfrog) integrator and allowing one evaluation of the forces per i ntegration step are proposed. Different strategies making the use of o nly partly stable higher-order predictors possible are discussed.