Nonadiabatic Ehrenfest molecular dynamics within the projector augmented-wave method

Time-dependent density functional theory based Ehrenfest dynamics

(2011) Fan Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Modified Ehrenfest Formalism for Efficient Large-Scale ab initio Molecular Dynamics

(2009) Xavier Andrade et al.   Journal of Chemical Theory and Computation

Time-dependent density-functional theory in the projector augmented-wave method

(2008) Michael Walter et al.   JOURNAL OF CHEMICAL PHYSICS

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations

(2008) Sheng Meng et al.   JOURNAL OF CHEMICAL PHYSICS