Machine learning for electronically excited states of molecules
Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …
as well as photobiology and also play a role in material science. Their theoretical description …
Diabatic states of molecules
Quantitative simulations of electronically nonadiabatic molecular processes require both
accurate dynamics algorithms and accurate electronic structure information. Direct …
accurate dynamics algorithms and accurate electronic structure information. Direct …
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 …
Machine learning and excited-state molecular dynamics
Abstract Machine learning is employed at an increasing rate in the research field of quantum
chemistry. While the majority of approaches target the investigation of chemical systems in …
chemistry. While the majority of approaches target the investigation of chemical systems in …
Constructing diabatic potential energy matrices with neural networks based on adiabatic energies and physical considerations: Toward quantum dynamic accuracy
A permutation invariant polynomial-neural network (PIP-NN) approach for constructing the
global diabatic potential energy matrices (PEMs) of the coupled states of molecules is …
global diabatic potential energy matrices (PEMs) of the coupled states of molecules is …
[HTML][HTML] Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices
A machine learning method is proposed for representing the elements of diabatic potential
energy matrices (PEMs) with high fidelity. This is an extension of the so-called permutation …
energy matrices (PEMs) with high fidelity. This is an extension of the so-called permutation …
Beyond Born–Oppenheimer Constructed Diabatic Potential Energy Surfaces for HeH2+
First-principles based beyond Born–Oppenheimer theory has been employed to construct
multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly …
multistate global Potential-Energy Surfaces (PESs) for the HeH2+ system by explicitly …
Beyond Born-Oppenheimer theory for ab initio constructed diabatic potential energy surfaces of singlet H3+ to study reaction dynamics using coupled 3D time …
The workability of beyond Born-Oppenheimer theory to construct diabatic potential energy
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
surfaces (PESs) of a charge transfer atom-diatom collision process has been explored by …
Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A …
Fitting coupled adiabatic potential energy surfaces using coupled diabatic states enables,
for accessible systems, nonadiabatic dynamics to be performed with unprecedented …
for accessible systems, nonadiabatic dynamics to be performed with unprecedented …
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 …