Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00297
Abstract: In this work, we report a new methodology for nonadiabatic molecular dynamics calculations within the extended tight-binding (xTB) framework. We demonstrate the applicability of the developed approach to finite and periodic systems with thousands of… read more here.
Keywords: extended density; molecular dynamics; tight binding; nonadiabatic molecular ... See more keywords
Photolysis versus Photothermolysis of N2O on a Semiconductor Surface Revealed by Nonadiabatic Molecular Dynamics.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.2c10643
Abstract: Identifying photolysis and photothermolysis during a photochemical reaction has remained challenging because of the highly non-equilibrium and ultrafast nature of the processes. Using state-of-the-art ab initio adiabatic and nonadiabatic molecular dynamics, we investigate N2O photodissociation… read more here.
Keywords: photothermolysis; dissociation; molecular dynamics; surface ... See more keywords
Spintronics Meets Nonadiabatic Molecular Dynamics: Geometric Spin Torque and Damping on Dynamical Classical Magnetic Texture due to an Electronic Open Quantum System.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.125.187202
Abstract: We analyze a quantum-classical hybrid system of steadily precessing around the fixed axis slow classical localized magnetic moments (LMMs), forming a head-to-head domain wall, surrounded by fast electrons driven out of equilibrium by LMMs and… read more here.
Keywords: system; torque; nonadiabatic molecular; spin torque ... See more keywords
Nonadiabatic Molecular Quantum Dynamics with Quantum Computers.
Sign Up to like & getrecommendations! Published in 2020 at "Physical review letters"
DOI: 10.1103/physrevlett.125.260511
Abstract: The theoretical investigation of nonadiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the unfavorable scaling of the computational… read more here.
Keywords: dynamics quantum; quantum computers; quantum; molecular quantum ... See more keywords