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Peters, Laurens D. M. ORCID logoORCID: https://orcid.org/0000-0001-6572-8738; Kussmann, Jörg ORCID logoORCID: https://orcid.org/0000-0002-4724-8551 and Ochsenfeld, Christian ORCID logoORCID: https://orcid.org/0000-0002-4189-6558 (6. May 2020): Combining Graphics Processing Units, Simplified Time-Dependent Density Functional Theory, and Finite-Difference Couplings to Accelerate Nonadiabatic Molecular Dynamics. In: The Journal of Physical Chemistry Letters, Vol. 11, No. 10: pp. 3955-3961 [PDF, 1MB]


Starting from our recently published implementation of nonadiabatic molecular dynamics (NAMD) on graphics processing units (GPUs), we explore further approaches to accelerate ab initio NAMD calculations at the time-dependent density functional theory (TDDFT) level of theory. We employ (1) the simplified TDDFT schemes of Grimme et al. and (2) the Hammes-Schiffer−Tully approach to obtain nonadiabatic couplings from finite-difference calculations. The resulting scheme delivers an accurate physical picture while virtually eliminating the two computationally most demanding steps of the algorithm. Combined with our GPU-based integral routines for SCF, TDDFT, and TDDFT derivative calculations, NAMD simulations of systems of a few hundreds of atoms at a reasonable time scale become accessible on a single compute node. To demonstrate this and to present a first, illustrative example, we perform TDDFT/MM-NAMD simulations of the rhodopsin protein.

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