Modelling Non-Adiabatic Processes In Materials with Correlated Electron-Ion Dynamics: The Next Frontier in Quantum Modelling of Materials
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Organisations
Publications
Horsfield A
(2008)
Correlated electron-ion dynamics in metallic systems
in Computational Materials Science
McEniry E
(2010)
Modelling non-adiabatic processes using correlated electron-ion dynamics
in The European Physical Journal B
Miranda RP
(2011)
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. I. General formalism and application to open-shell states.
in The Journal of chemical physics
Miranda RP
(2011)
A multiconfigurational time-dependent Hartree-Fock method for excited electronic states. II. Coulomb interaction effects in single conjugated polymer chains.
in The Journal of chemical physics
Stella L
(2007)
Robust nonadiabatic molecular dynamics for metals and insulators.
in The Journal of chemical physics
Stella L
(2011)
Analog of Rabi oscillations in resonant electron-ion systems.
in The Journal of chemical physics