High-fidelity first principles nonadiabaticity: Diabatization, analytic representation of global diabatic potential energy matrices, and quantum dynamics
Nonadiabatic dynamics, which goes beyond the Born–Oppenheimer approximation, has
increasingly been shown to play an important role in chemical processes, particularly those …
increasingly been shown to play an important role in chemical processes, particularly those …
Beyond Born–Oppenheimer theory for spectroscopic and scattering processes
We review our development on beyond Born–Oppenheimer (BBO) theory and its
implementation on various models and realistic molecular processes as carried out over the …
implementation on various models and realistic molecular processes as carried out over the …
Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H2++ He collisions on accurate ab initio two-state diabatic potential energy …
We have carried out fully close-coupled three dimensional quantum mechanical wave
packet dynamical calculations for the reaction He+ H 2+→ HeH++ H on the ground …
packet dynamical calculations for the reaction He+ H 2+→ HeH++ H on the ground …
Coupled 3D (J ≥ 0) Time-Dependent Wave Packet Calculation for the F + H2 Reaction on Accurate Ab Initio Multi-State Diabatic Potential Energy Surfaces
We had calculated adiabatic potential energy surfaces (PESs), nonadiabatic, and spin–orbit
(SO) coupling terms among the lowest three electronic states (12A′, 22A′, and 12A ″) of …
(SO) coupling terms among the lowest three electronic states (12A′, 22A′, and 12A ″) of …
Construction of Beyond Born‐Oppenheimer Based Diabatic Surfaces and Generation of Photoabsorption Spectra: The Touchstone Pyrazine (C4N2H4)
We construct theoretically “exact “and numerically “accurate” Beyond Born‐Oppenheimer
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …
(BBO) based diabatic potential energy surfaces (PESs) of pyrazine (C4N2H4) molecule …
Permutation invariant polynomial neural network based diabatic ansatz for the (E+ A)×(e+ a) Jahn–Teller and Pseudo-Jahn–Teller systems
Y Guan, DR Yarkony, DH Zhang - The Journal of Chemical Physics, 2022 - pubs.aip.org
In this work, the permutation invariant polynomial neural network (PIP-NN) approach is
employed to construct a quasi-diabatic Hamiltonian for system with non-Abelian symmetries …
employed to construct a quasi-diabatic Hamiltonian for system with non-Abelian symmetries …
ADT: A Generalized Algorithm and Program for Beyond Born–Oppenheimer Equations of “N” Dimensional Sub-Hilbert Space
The major bottleneck of first principle based beyond Born–Oppenheimer (BBO) treatment
originates from large number and complicated expressions of adiabatic to diabatic …
originates from large number and complicated expressions of adiabatic to diabatic …
Neural network representation of three-state quasidiabatic Hamiltonians based on the transformation properties from a valence bond model: three singlet states of …
Z Yin, BJ Braams, B Fu, DH Zhang - Journal of Chemical Theory …, 2021 - ACS Publications
A neural network (NN) approach was recently developed to construct accurate quasidiabatic
Hamiltonians for two-state systems with conical intersections. Here, we derive the …
Hamiltonians for two-state systems with conical intersections. Here, we derive the …
The role of electron–nuclear coupling on multi-state photoelectron spectra, scattering processes and phase transitions
We present first principle based beyond Born–Oppenheimer (BBO) theory and its
applications on various models as well as realistic spectroscopic and scattering processes …
applications on various models as well as realistic spectroscopic and scattering processes …
Quantum simulation of conical intersections
Y Wang, DA Mazziotti - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
We explore the simulation of conical intersections (CIs) on quantum devices, setting the
groundwork for potential applications in nonadiabatic quantum dynamics within molecular …
groundwork for potential applications in nonadiabatic quantum dynamics within molecular …