Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Quantum equation of motion for computing molecular excitation energies on a noisy quantum processor
The computation of molecular excitation energies is essential for predicting photo-induced
reactions of chemical and technological interest. While the classical computing resources …
reactions of chemical and technological interest. While the classical computing resources …
Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential
S Axelrod, E Shakhnovich… - Nature …, 2022 - nature.com
Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …
technological applications. For example, photoisomerization can allow a drug with a photo …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
Ultrafast spectroscopy of photoactive molecular systems from first principles: Where we stand today and where we are going
Computational spectroscopy is becoming a mandatory tool for the interpretation of the
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
complex, and often congested, spectral maps delivered by modern non-linear multi-pulse …
Calculations of excited electronic states by converging on saddle points using generalized mode following
Calculations of excited electronic states are carried out by finding saddle points on the
surface describing the variation of the energy of the system as a function of the electronic …
surface describing the variation of the energy of the system as a function of the electronic …
Variational density functional calculations of excited states: Conical intersection and avoided crossing in ethylene bond twisting
Theoretical studies of photochemical processes require a description of the energy surfaces
of excited electronic states, especially near degeneracies, where transitions between states …
of excited electronic states, especially near degeneracies, where transitions between states …
Conical intersections at the nanoscale: Molecular ideas for materials
The ability to predict and describe nonradiative processes in molecules via the identification
and characterization of conical intersections is one of the greatest recent successes of …
and characterization of conical intersections is one of the greatest recent successes of …
[HTML][HTML] Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation
The study of photochemical reaction dynamics requires accurate as well as computationally
efficient electronic structure methods for the ground and excited states. While time …
efficient electronic structure methods for the ground and excited states. While time …
Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory
The study of photoinduced dynamics in chemical systems necessitates accurate and
computationally efficient electronic structure methods, especially as the systems of interest …
computationally efficient electronic structure methods, especially as the systems of interest …