Algorithms and novel applications based on the isokinetic ensemble. II. Ab initio molecular dynamics

Abstract

Isokinetic dynamics was combined with the CNO-CPMD method to generate stable and accurate motion of the nuclei on the ground state electronic surface with both ease and efficiency. The new method was, first, shown to successfully treat an illustrative model problem and was then applied to study realistic systems that cause difficulties for standard techniques. The new technique was also applied to treat the 2×1 reconstruction of 1,3-butadiene to the Si(100) surface. In general, the results indicate that the isokinetic CNO-CPMD method is a reliable and efficient technique that can be easily implemented in current software and subsequently employed to study a wide variety of important scientific problems.