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Publication# Nonadiabatic Dynamics with Spin-orbit couplings

Abstract

This thesis deals with the excited-states dynamics of molecules beyond the Bon-Oppenheimer approximation (nonadiabatic dynamics). The nuclei were always treated with classical mechanics while the electrons were treated quantum mechanically, using linear-response time-dependent density functional theory for the calculation of electronic excited states. The focus of the work is the treatment of intersystem crossing through the use of auxiliary wavefunctions to calculate spin-orbit coupling. \ The text includes a review of the necessary theoretical concepts, an description of the method used to calculate spin-orbit coupling and applications to static calculations and dynamics simulations of small molecules and large carbon nanostructures.

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Related publications (33)

Related MOOCs (1)

Related concepts (17)

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A MOOC to discover basic concepts and a wide range of intriguing applications of magnetic resonance to physics, chemistry, and biology

Spin–orbit interaction

In quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.

Angular momentum coupling

In quantum mechanics, the procedure of constructing eigenstates of total angular momentum out of eigenstates of separate angular momenta is called angular momentum coupling. For instance, the orbit and spin of a single particle can interact through spin–orbit interaction, in which case the complete physical picture must include spin–orbit coupling. Or two charged particles, each with a well-defined angular momentum, may interact by Coulomb forces, in which case coupling of the two one-particle angular momenta to a total angular momentum is a useful step in the solution of the two-particle Schrödinger equation.

Excited state

In quantum mechanics, an excited state of a system (such as an atom, molecule or nucleus) is any quantum state of the system that has a higher energy than the ground state (that is, more energy than the absolute minimum). Excitation refers to an increase in energy level above a chosen starting point, usually the ground state, but sometimes an already excited state. The temperature of a group of particles is indicative of the level of excitation (with the notable exception of systems that exhibit negative temperature).

Computing the GW quasiparticle band structure and Bethe-Salpeter equation (BSE) absorption spectra for materials with spin-orbit coupling have commonly been done by treating GW corrections and spin-orbit coupling (SOC) as separate perturbations to density- ...

Oleg Yazyev, Thorsten Schmitt, Vladimir N. Strocov, Vamshi Mohan Katukuri, Xingye Lu

It has been well established experimentally that the interplay of electronic correlations and spin-orbit interactions in Ir4+ and Ir5+ oxides results in insulating J(eff) = 1/2 and J(eff) = 0 ground states, respectively. However, in compounds where the str ...

The integrated network Mott Physics Beyond the Heisenberg Model (MPBH) united researchers across Switzerland in a collective effort to explore new aspects of Mott physics, in particular how spin-orbit interactions, in concert with strong electron correlati ...

2020