Assessing the performance of trajectory surface hopping methods: Ultrafast internal conversion in pyrazine

Ab Initio Nonadiabatic Quantum Molecular Dynamics

(2018) Basile F. E. Curchod et al.   CHEMICAL REVIEWS

A walk through the approximations of ab initio multiple spawning

(2018) Benoit Mignolet et al.   JOURNAL OF CHEMICAL PHYSICS

MCTDH on-the-fly: Efficient grid-based quantum dynamics without pre-computed potential energy surfaces

(2018) Gareth W. Richings et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-Diabatic Representation for Nonadiabatic Dynamics Propagation

(2018) Arkajit Mandal et al.   Journal of Chemical Theory and Computation

Improved on-the-Fly MCTDH Simulations with Many-Body-Potential Tensor Decomposition and Projection Diabatization

(2018) Gareth W. Richings et al.   Journal of Chemical Theory and Computation

Accuracy of trajectory surface-hopping methods: Test for a two-dimensional model of the photodissociation of phenol

(2017) Weiwei Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Multiple Spawning Photochemical Dynamics of DMABN Using GPUs

(2017) Basile F. E. Curchod et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Understanding the Surface Hopping View of Electronic Transitions and Decoherence

(2016) Joseph E. Subotnik et al.   Annual Review of Physical Chemistry

State-specific tunneling lifetimes from classical trajectories: H-atom dissociation in electronically excited pyrrole

(2016) Weiwei Xie et al.   JOURNAL OF CHEMICAL PHYSICS

Full observation of ultrafast cascaded radiationless transitions from S2(ππ∗) state of pyrazine using vacuum ultraviolet photoelectron imaging

(2016) Takuya Horio et al.   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Calculations of Tunneling Splittings: The Test Case of Malonaldehyde

(2016) Marko T. Cvitaš et al.   Journal of Chemical Theory and Computation

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations

(2016) Adrian N. Beyer et al.   Journal of Physical Chemistry Letters

Recent Progress in Surface Hopping: 2011–2015

(2016) Linjun Wang et al.   Journal of Physical Chemistry Letters

Quantum dynamics simulations using Gaussian wavepackets: the vMCG method

(2015) G.W. Richings et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

(2015) Andrey K. Belyaev et al.   JOURNAL OF CHEMICAL PHYSICS

Why Do Mixed Quantum-Classical Methods Describe Short-Time Dynamics through Conical Intersections So Well? Analysis of Geometric Phase Effects

(2015) Rami Gherib et al.   Journal of Chemical Theory and Computation

Exploring Ultrafast Dynamics of Pyrazine by Time-Resolved Photoelectron Imaging

(2014) Gaia Tomasello et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Evaluation of the Time-Derivative Coupling for Accurate Electronic State Transition Probabilities from Numerical Simulations

(2014) Garrett A. Meek et al.   Journal of Physical Chemistry Letters

A Simple Solution to the Trivial Crossing Problem in Surface Hopping

(2014) Linjun Wang et al.   Journal of Physical Chemistry Letters

The role of the low-lying dark nπ* states in the photophysics of pyrazine: a quantum dynamics study

(2014) Matthieu Sala et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

(2014) Andreas Dreuw et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Investigating excited electronic states using the algebraic diagrammatic construction (ADC) approach of the polarisation propagator

(2013) Michael Wormit et al.   MOLECULAR PHYSICS

Role of Conical Intersections in Molecular Spectroscopy and Photoinduced Chemical Dynamics

(2012) Wolfgang Domcke et al.   Annual Review of Physical Chemistry

Identification of unavoided crossings in nonadiabatic photoexcited dynamics involving multiple electronic states in polyatomic conjugated molecules

(2012) Sebastian Fernandez-Alberti et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Quantum or classical coherence?

(2012) William H. Miller   JOURNAL OF CHEMICAL PHYSICS

Towards converging non-adiabatic direct dynamics calculations using frozen-width variational Gaussian product basis functions

(2012) David Mendive-Tapia et al.   JOURNAL OF CHEMICAL PHYSICS

Iterative diagonalization in the state-averaged multi-configurational time-dependent Hartree approach: Excited state tunneling splittings in malonaldehyde

(2012) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Nonadiabatic dynamics theory

(2012) John C. Tully   JOURNAL OF CHEMICAL PHYSICS

Surface hopping dynamics using a locally diabatic formalism: Charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer

(2012) Felix Plasser et al.   JOURNAL OF CHEMICAL PHYSICS

Direct Observation of Hydrogen Tunneling Dynamics in Photoexcited Phenol

(2012) Gareth M. Roberts et al.   Journal of Physical Chemistry Letters

Nonadiabatic Quantum Chemistry—Past, Present, and Future

(2011) David R. Yarkony   CHEMICAL REVIEWS

Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory

(2011) Alexander A. Granovsky   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

Photodissociation of CH3I: A Full-Dimensional (9D) Quantum Dynamics Study

(2011) Christian R. Evenhuis et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A study of the valence shell electronic states of pyrimidine and pyrazine by photoabsorption spectroscopy and time-dependent density functional theory calculations

(2011) M Stener et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Nonadiabatic nuclear dynamics of atomic collisions based on branching classical trajectories

(2011) Andrey K. Belyaev et al.   PHYSICAL REVIEW A

Nonadiabatic dynamics with trajectory surface hopping method

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

Benchmarks of electronically excited states: Basis set effects on CASPT2 results

(2010) Mario R. Silva-Junior et al.   JOURNAL OF CHEMICAL PHYSICS

Time-resolved photoelectron imaging of ultrafast S2→S1 internal conversion through conical intersection in pyrazine

(2010) Yoshi-Ichi Suzuki et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfigurational time-dependent Hartree calculations for tunneling splittings of vibrational states: Theoretical considerations and application to malonaldehyde

(2009) Thorsten Hammer et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic dynamics within the time dependent density functional theory: Ultrafast photodynamics in pyrazine

(2008) Ute Werner et al.   CHEMICAL PHYSICS

Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics

(2008) G. A. Worth et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

(2008) Marko Schreiber et al.   JOURNAL OF CHEMICAL PHYSICS