Higher-order symplectic integration in Born–Oppenheimer molecular dynamics

摘要

The extended Lagrangian formulation of time-reversible Born–Oppenheimer molecular dynamics A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, Phys. Rev. Lett. 100, 123004 (2008); Phys. Rev. Lett. 97, 123001 (2006) enables the use of geometric integrators in the propagation of both the nuclear and the electronic degrees of freedom on the Born–Oppenheimer potential energy surface. Different symplectic integrators up to the sixth order have been adapted and optimized in the framework of ab initio self-consistent-field theory. It is shown how the accuracy can be significantly improved compared to a conventional Verlet integration at the same level of computational cost, in particular, for the case of very high accuracy requirements.