Smith Brendan, Akimov Alexey V
Department of Chemistry, University at Buffalo, The State University of New York, Buffalo, New York 14260-3000, United States of America.
J Phys Condens Matter. 2020 Feb 13;32(7):073001. doi: 10.1088/1361-648X/ab5246. Epub 2019 Oct 29.
This review focuses on recent developments in the field of nonadiabatic molecular dynamics (NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations for small molecular systems can be performed using high-level electronic structure (ES) calculations, methods accounting for the quantization of nuclear motion, and using fewer approximations in the dynamical methodology itself. Modeling condensed-matter systems imposes many limitations on various aspects of NA-MD computations, requiring approximations at various levels of theory-from the ES, to the ways in which the coupling of electrons and nuclei are accounted for. Nonetheless, the approximate treatment of NA-MD in condensed-phase materials has gained a spin lately in many applied studies. A number of advancements of the methodology and computational tools have been undertaken, including general-purpose methods, as well as those tailored to nanoscale and condensed matter systems. This review summarizes such methodological and software developments, puts them into the broader context of existing approaches, and highlights some of the challenges that remain to be solved.
