Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
[HTML][HTML] Numerically “exact” approach to open quantum dynamics: The hierarchical equations of motion (HEOM)
Y Tanimura - The Journal of chemical physics, 2020 - pubs.aip.org
An open quantum system refers to a system that is further coupled to a bath system
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …
consisting of surrounding radiation fields, atoms, molecules, or proteins. The bath system is …
Beyond Marcus theory and the Landauer-Büttiker approach in molecular junctions: A unified framework
Charge transport through molecular junctions is often described either as a purely coherent
or a purely classical phenomenon, and described using the Landauer–Büttiker formalism or …
or a purely classical phenomenon, and described using the Landauer–Büttiker formalism or …
Hierarchical equations of motion approach to hybrid fermionic and bosonic environments: Matrix product state formulation in twin space
We extend the twin-space formulation of the hierarchical equations of motion approach in
combination with the matrix product state representation [R. Borrelli, J. Chem. Phys. 150 …
combination with the matrix product state representation [R. Borrelli, J. Chem. Phys. 150 …
[HTML][HTML] Perspective: How to understand electronic friction
Electronic friction is a correction to the Born-Oppenheimer approximation, whereby nuclei in
motion experience a drag in the presence of a manifold of electronic states. The notion of …
motion experience a drag in the presence of a manifold of electronic states. The notion of …
Spin polarization through a molecular junction based on nuclear Berry curvature effects
We explore the effects of spin-orbit coupling on nuclear wave packet motion near an out-of-
equilibrium molecular junction, where nonzero Berry curvature emerges as the …
equilibrium molecular junction, where nonzero Berry curvature emerges as the …
Assessing mixed quantum-classical molecular dynamics methods for nonadiabatic dynamics of molecules on metal surfaces
Mixed quantum-classical (MQC) methods for simulating the dynamics of molecules at metal
surfaces have the potential to accurately and efficiently provide mechanistic insight into …
surfaces have the potential to accurately and efficiently provide mechanistic insight into …
Nonadiabatic molecular dynamics at metal surfaces
Dynamics at molecule–metal interfaces are a subject of intense current interest and come in
many different flavors of experiments: gas-phase scattering, chemisorption, electrochemistry …
many different flavors of experiments: gas-phase scattering, chemisorption, electrochemistry …
[HTML][HTML] Unraveling current-induced dissociation mechanisms in single-molecule junctions
Understanding current-induced bond rupture in single-molecule junctions is both of
fundamental interest and a prerequisite for the design of molecular junctions, which are …
fundamental interest and a prerequisite for the design of molecular junctions, which are …
[HTML][HTML] Nonadiabatic dynamics of molecules interacting with metal surfaces: A quantum–classical approach based on Langevin dynamics and the hierarchical …
A novel mixed quantum–classical approach to simulating nonadiabatic dynamics of
molecules at metal surfaces is presented. The method combines the numerically exact …
molecules at metal surfaces is presented. The method combines the numerically exact …