Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes

The exact forces on classical nuclei in non-adiabatic charge transfer

(2015) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Mixed quantum-classical dynamics from the exact decomposition of electron-nuclear motion

(2014) Ali Abedi et al.   EPL

Classical nuclear motion coupled to electronic non-adiabatic transitions

(2014) Federica Agostini et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Schrödinger equation with nonclassical nuclei

(2014) Yasumitsu Suzuki et al.   PHYSICAL REVIEW A

Is the Molecular Berry Phase an Artifact of the Born-Oppenheimer Approximation?

(2014) Seung Kyu Min et al.   PHYSICAL REVIEW LETTERS

Can we derive Tully's surface-hopping algorithm from the semiclassical quantum Liouville equation? Almost, but only with decoherence

(2013) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2013) Basile F. E. Curchod et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the forward-backward trajectory solution for the mixed quantum-classical Liouville equation

(2013) Chang-Yu Hsieh et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Nonadiabatic ring-polymer molecular dynamics

(2013) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping variable ring polymer molecular dynamics: A path-integral based method for nonadiabatic processes

(2013) Nandini Ananth   JOURNAL OF CHEMICAL PHYSICS

Mixed quantum-classical dynamics on the exact time-dependent potential energy surface: a fresh look at non-adiabatic processes

(2013) Federica Agostini et al.   MOLECULAR PHYSICS

Dynamical Steps that Bridge Piecewise Adiabatic Shapes in the Exact Time-Dependent Potential Energy Surface

(2013) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system

(2013) Carlo Andrea Rozzi et al.   Nature Communications

Full dimensional quantum-mechanical simulations for the vibronic dynamics of difluorobenzene radical cation isomers using the multilayer multiconfiguration time-dependent Hartree method

(2012) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Non-adiabatic molecular dynamics with complex quantum trajectories. II. The adiabatic representation

(2012) Noa Zamstein et al.   JOURNAL OF CHEMICAL PHYSICS

Consistent schemes for non-adiabatic dynamics derived from partial linearized density matrix propagation

(2012) Pengfei Huo et al.   JOURNAL OF CHEMICAL PHYSICS

Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction

(2012) Ali Abedi et al.   JOURNAL OF CHEMICAL PHYSICS

QM/MM Trajectory Surface Hopping Approach to Photoisomerization of Rhodopsin and Isorhodopsin: The Origin of Faster and More Efficient Isomerization for Rhodopsin

(2012) Wilfredo Credo Chung et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics

(2012) Askat E. Jailaubekov et al.   NATURE MATERIALS

Some like it hot

(2012) Carlos Silva   NATURE MATERIALS

Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. I. Theory

(2011) David Bousquet 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

Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation?

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

Communication: Standard surface hopping predicts incorrect scaling for Marcus’ golden-rule rate: The decoherence problem cannot be ignored

(2011) Brian R. Landry et al.   JOURNAL OF CHEMICAL PHYSICS

Unravelling the details of vitamin D photosynthesis by non-adiabatic molecular dynamics simulations

(2011) Enrico Tapavicza et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Augmented Ehrenfest dynamics yields a rate for surface hopping

(2010) Joseph E. Subotnik   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of Photoinduced Electron-Transfer Processes in the Dye−Semiconductor System Alizarin−TiO2

(2010) Jingrui Li et al.   Journal of Physical Chemistry C

Conical intersection dynamics of the primary photoisomerization event in vision

(2010) Dario Polli et al.   NATURE

Exact Factorization of the Time-Dependent Electron-Nuclear Wave Function

(2010) Ali Abedi et al.   PHYSICAL REVIEW LETTERS

Photochemical Reaction Dynamics of the Primary Event of Vision Studied by Means of a Hybrid Molecular Simulation

(2009) Shigehiko Hayashi et al.   BIOPHYSICAL JOURNAL

Quantum mechanics with the basis set guided by Ehrenfest trajectories: Theory and application to spin-boson model

(2009) Dmitrii V. Shalashilin   JOURNAL OF CHEMICAL PHYSICS

Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH

(2008) Markus Schröder et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS