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 …
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 …
Fitting of Coupled Potential Energy Surfaces via Discovery of Companion Matrices by Machine Intelligence
Fitting coupled potential energy surfaces is a critical step in simulating electronically
nonadiabatic chemical reactions and energy transfer processes. Analytic representation of …
nonadiabatic chemical reactions and energy transfer processes. Analytic representation of …
Permutationally restrained diabatization by machine intelligence
Simulations of electronically nonadiabatic processes may employ either the adiabatic or
diabatic representation. Direct dynamics calculations are usually carried out in the adiabatic …
diabatic representation. Direct dynamics calculations are usually carried out in the adiabatic …
Fast and accurate excited states predictions: machine learning and diabatization
The efficiency of machine learning algorithms for electronically excited states is far behind
ground-state applications. One of the underlying problems is the insufficient smoothness of …
ground-state applications. One of the underlying problems is the insufficient smoothness of …
[HTML][HTML] Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH …
Y Shu, J Kryven… - The Journal of …, 2019 - pubs.aip.org
We have employed extended multiconfiguration quasidegenerate perturbation theory,
fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global …
fourfold-way diabatic molecular orbitals, and configurational uniformity to develop a global …
Numerical Equivalence of Diabatic and Adiabatic Representations in Diatomic Molecules
RP Brady, C Drury, SN Yurchenko… - Journal of Chemical …, 2024 - ACS Publications
The (time-independent) Schrödinger equation for atomistic systems is solved by using the
adiabatic potential energy curves (PECs) and the associated adiabatic approximation. In …
adiabatic potential energy curves (PECs) and the associated adiabatic approximation. In …
Quasi-Diabatization Based on Minimizing Derivative Couplings in a Limited Configuration Space: Elimination of Boundary Condition Dependence
Z Li, C Zhang, Y Shen, L Wang - The Journal of Physical …, 2024 - ACS Publications
Due to the cuspidal ridges of adiabatic potential energy surfaces (PESs) and singularities of
nonadiabatic couplings (NACs), obtaining an analytical expression for the adiabatic …
nonadiabatic couplings (NACs), obtaining an analytical expression for the adiabatic …
Theoretical investigation of the A 1 Π–X 1 Σ+, B 1 Σ+–X 1 Σ+, C 1 Σ+–X 1 Σ+, and E 1 Π–X 1 Σ+ transitions of the CO molecule
The spectrum of carbon monoxide is important for astrophysical media, such as planetary
atmospheres, interstellar space, exoplanetary and stellar atmospheres; it also important in …
atmospheres, interstellar space, exoplanetary and stellar atmospheres; it also important in …