%0 Journal Article %1 PhysRevLett.113.083003 %A Albareda, Guillermo %A Appel, Heiko %A Franco, Ignacio %A Abedi, Ali %A Rubio, Angel %D 2014 %I American Physical Society %J Phys. Rev. Lett. %K energy physics potential surface unread %N 8 %P 083003 %R 10.1103/PhysRevLett.113.083003 %T Correlated Electron-Nuclear Dynamics with Conditional Wave Functions %U http://link.aps.org/doi/10.1103/PhysRevLett.113.083003 %V 113 %X The molecular Schrodinger 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.

@article{PhysRevLett.113.083003, abstract = {The molecular Schrodinger 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.}, added-at = {2014-09-17T02:26:50.000+0200}, author = {Albareda, Guillermo and Appel, Heiko and Franco, Ignacio and Abedi, Ali and Rubio, Angel}, biburl = {https://www.bibsonomy.org/bibtex/2ba6d196e06996c0dd4f7227a8849a5be/drmatusek}, doi = {10.1103/PhysRevLett.113.083003}, interhash = {0fe5595d87ff66d6ff454e9428e597cd}, intrahash = {ba6d196e06996c0dd4f7227a8849a5be}, journal = {Phys. Rev. Lett.}, keywords = {energy physics potential surface unread}, month = aug, number = 8, numpages = {5}, pages = 083003, publisher = {American Physical Society}, timestamp = {2014-09-17T02:26:50.000+0200}, title = {Correlated Electron-Nuclear Dynamics with Conditional Wave Functions}, url = {http://link.aps.org/doi/10.1103/PhysRevLett.113.083003}, volume = 113, year = 2014 }