English
 
Help Privacy Policy Disclaimer
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Correlated Electron-Nuclear Dynamics with Conditional Wave Functions

MPS-Authors
/persons/resource/persons59390

Albareda Piquer,  Guillem
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons21304

Appel,  Heiko
Theory, Fritz Haber Institute, Max Planck Society;

/persons/resource/persons22028

Rubio,  Angel
Theory, Fritz Haber Institute, Max Planck Society;
Nano-Bio Spectroscopy Group and ETSF Scientific Development Centre, Departamento de F;

External Resource
No external resources are shared
Fulltext (restricted access)
There are currently no full texts shared for your IP range.
Fulltext (public)

PhysRevLett.113.083003.pdf
(Publisher version), 381KB

Supplementary Material (public)
There is no public supplementary material available
Citation

Albareda Piquer, G., Appel, H., Franco, I., Abedi, A., & Rubio, A. (2014). Correlated Electron-Nuclear Dynamics with Conditional Wave Functions. Physical Review Letters, 113(8): 083003. doi:10.1103/PhysRevLett.113.083003.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0023-F5D6-6
Abstract
The molecular Schrödinger equation is rewritten in terms of nonunitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear) trajectories. This scheme is exact and does not rely on the tracing out of degrees of freedom. Hence, the use of trajectory-based statistical techniques can be exploited to circumvent the calculation of the computationally demanding Born-Oppenheimer potential-energy surfaces and nonadiabatic coupling elements. The concept of the potential-energy surface is restored by establishing a formal connection with the exact factorization of the full wave function. This connection is used to gain insight from a simplified form of the exact propagation scheme.