Paper Citing NAMD - Abstract
Steele, Ryan P.
Communication: Multiple-timestep ab initio molecular dynamics with electron correlation
JOURNAL OF CHEMICAL PHYSICS, 139 Art. No. 011102, JUL 7 2013
A time-reversible, multiple-timestep protocol is presented for ab initio molecular dynamics simulations using correlated, wavefunction-based underlying potentials. The method is motivated by the observation that electron correlation contributions to forces vary on a slower timescale than their Hartree-Fock counterparts. An efficient dynamics algorithm, involving short-timestep Hartree-Fock and long-timestep Moller-Plesset perturbation theory, is presented and tested. Results indicate stable trajectories and relative speedups comparable to those seen in force field-based multiple-timestep schemes, with the highest efficiency improvement occurring for large systems. (C) 2013 AIP Publishing LLC.
