On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Ab initio–driven trajectory-based nuclear quantum dynamics in phase space

(2013) Ivano Tavernelli   PHYSICAL REVIEW A

Measuring nonadiabaticity of molecular quantum dynamics with quantum fidelity and with its efficient semiclassical approximation

(2012) Tomáš Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

Achieving partial decoherence in surface hopping through phase correction

(2012) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order nonadiabatic couplings from time-dependent density functional theory: Evaluation in the immediate vicinity of Jahn-Teller/Renner-Teller intersections

(2011) Chunping Hu et al.   JOURNAL OF CHEMICAL PHYSICS

A new approach to decoherence and momentum rescaling in the surface hopping algorithm

(2011) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction

(2011) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics

(2011) Neil Shenvi et al.   JOURNAL OF CHEMICAL PHYSICS

SHARC:ab InitioMolecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings

(2011) Martin Richter et al.   Journal of Chemical Theory and Computation

Trajectory-based solution of the nonadiabatic quantum dynamics equations: an on-the-fly approach for molecular dynamics simulations

(2011) Basile F. E. Curchod et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Nonadiabatic dynamics with trajectory surface hopping method

(2011) Mario Barbatti   Wiley Interdisciplinary Reviews-Computational Molecular Science

Efficient evaluation of the accuracy of molecular quantum dynamics on an approximate analytical or interpolated ab initio potential energy surface

(2010) Tomáš Zimmermann et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communications: Evaluation of the nondiabaticity of quantum molecular dynamics with the dephasing representation of quantum fidelity

(2010) Tomáš Zimmermann et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors for excited states within time-dependent density functional theory in the Tamm–Dancoff approximation and beyond

(2010) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Photodynamics of Azomethane: A Nonadiabatic Surface-Hopping Study†

(2010) Bernhard Sellner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Does Stacking Restrain the Photodynamics of Individual Nucleobases?

(2010) Dana Nachtigallová et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases

(2010) M. Barbatti et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

On nonadiabatic coupling vectors in time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic coupling vectors within linear response time-dependent density functional theory

(2009) Ivano Tavernelli et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic dynamics using time-dependent density functional theory: Assessing the coupling strengths

(2009) Ivano Tavernelli et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Implementation of surface hopping molecular dynamics using semiempirical methods

(2008) E. Fabiano et al.   CHEMICAL PHYSICS

Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry

(2008) Enrico Tapavicza et al.   JOURNAL OF CHEMICAL PHYSICS