5 papers
Topology and Quantum-Spin-Classical-Spin Crossover of the Gapped Kondo Effect
David Krüger, Michael Potthoff
The gapped Kondo effect describes the screening of an impurity spin locally coupled via an antiferromagnetic exchange interaction to a conduction-electron system exhibi…
Adiabatically-induced Kawaguchi geometry and jerk in quantum-classical systems
Athanasios Chatzistavrakidis, Larisa Jonke, Ryan Requist
Adiabatically eliminating the quantum degrees of freedom in a mixed quantum-classical system produces an effective force in the classical equation of motion. The elimination can be…
Application of the exact-factorization density-functional perturbation approach to pentacene crystal and monolayer MoS2
Rachel Steinitz-Eliyahu, Galit Cohen, Guy Vosco +3
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust inst…
Beyond Born-Oppenheimer Time-Dependent Density Functional Theory
Chen Li, Ryan Requist, E. K. U. Gross
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the…
Non-adiabaticity from first principles: the exact-factorization approach for solids
Galit Cohen, Rachel Steinitz-Eliyahu, E. K. U. Gross +2
The thorough treatment of electron-lattice interactions from first principles is one of the main goals in condensed matter physics. While the commonly applied adiabatic Born-Oppenh…