Nonadiabatic excited-state molecular dynamics methodologies: Comparison and convergence
Direct atomistic simulation of nonadiabatic molecular dynamics is a challenging goal that
allows important insights into fundamental physical phenomena. A variety of frameworks …
allows important insights into fundamental physical phenomena. A variety of frameworks …
A unified framework of mixed quantum–classical dynamics with trajectory branching
G Li, C Shao, J Xu, L Wang - The Journal of Chemical Physics, 2022 - pubs.aip.org
As popular mixed quantum–classical dynamics methods, trajectory surface hop** and
Ehrenfest mean field have been widely utilized to simulate nonadiabatic dynamics …
Ehrenfest mean field have been widely utilized to simulate nonadiabatic dynamics …
Multi‐Configuration Time‐Dependent Hartree Methods: From Quantum to Semiclassical and Quantum‐Classical
This chapter reviews multi‐configurational wave function propagation methods of the Multi‐
Configuration Time‐Dependent Hartree (MCTDH) family, with special emphasis on the …
Configuration Time‐Dependent Hartree (MCTDH) family, with special emphasis on the …
On-the-fly symmetrical quasi-classical dynamics with Meyer–Miller map** Hamiltonian for the treatment of nonadiabatic dynamics at conical intersections
D Hu, Y ** Hamiltonian (SQC/MM) is implemented to study the nonadiabatic …
[HTML][HTML] Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
We present the result of our calculations of ultrafast electron diffraction (UED) for
cyclobutanone excited into the S 2 electronic state, which is based on the non-adiabatic …
cyclobutanone excited into the S 2 electronic state, which is based on the non-adiabatic …
Monitoring molecular vibronic coherences in a bichromophoric molecule by ultrafast X-ray spectroscopy
The role of quantum-mechanical coherences in the elementary photophysics of functional
optoelectronic molecular materials is currently under active study. Designing and controlling …
optoelectronic molecular materials is currently under active study. Designing and controlling …
[HTML][HTML] The Ehrenfest method with fully quantum nuclear motion (Qu-Eh): Application to charge migration in radical cations
An algorithm is described for quantum dynamics where an Ehrenfest potential is combined
with fully quantum nuclear motion (Quantum-Ehrenfest, Qu-Eh). The method is related to the …
with fully quantum nuclear motion (Quantum-Ehrenfest, Qu-Eh). The method is related to the …
[HTML][HTML] Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods
We benchmark a set of quantum-chemistry methods, including multitrajectory Ehrenfest,
fewest-switches surface-hop**, and multiconfigurational-Ehrenfest dynamics, against …
fewest-switches surface-hop**, and multiconfigurational-Ehrenfest dynamics, against …
An Exhaustive Quantum-Classical Study of C6F6+ Using the Newly Formulated Parallel TDDVR Method
S Sardar - The Journal of Physical Chemistry A, 2024 - ACS Publications
We recently implemented our parallelized quantum-classical dynamical approach, known as
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …
the Time-Dependent Discrete Variable Representation (TDDVR) method, which is applied to …
Ehrenfest methods for electron and nuclear dynamics
Rapid advances in ultrafast experiments have contributed to the rise of trajectory‐based
methods for describing nonadiabatic dynamics of molecular systems. In the present Chapter …
methods for describing nonadiabatic dynamics of molecular systems. In the present Chapter …