A phase-space electronic Hamiltonian for vibrational circular dichroism
We show empirically that a phase-space non-Born–Oppenheimer electronic Hamiltonian
approach to quantum chemistry (where the electronic Hamiltonian is parametrized by both …
approach to quantum chemistry (where the electronic Hamiltonian is parametrized by both …
Generalized Semiclassical Ehrenfest Method: A Route to Wave Function-Free Photochemistry and Nonadiabatic Dynamics with Only Potential Energies and Gradients
We reconsider recent methods by which direct dynamics calculations of electronically
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …
nonadiabatic processes can be carried out while requiring only adiabatic potential energies …
A basis-free phase space electronic Hamiltonian that recovers beyond Born-Oppenheimer electronic momentum and current density
Z Tao, T Qiu, X Bian, JE Subotnik - ar** methods
We demonstrate that, for systems with spin–orbit coupling and an odd number of electrons,
the standard fewest switches surface hop** algorithm does not conserve the total linear or …
the standard fewest switches surface hop** algorithm does not conserve the total linear or …
Practical phase-space electronic Hamiltonians for ab initio dynamics
Modern electronic structure theory is built around the Born–Oppenheimer approximation
and the construction of an electronic Hamiltonian H ̂ el (X) that depends on the nuclear …
and the construction of an electronic Hamiltonian H ̂ el (X) that depends on the nuclear …
A simple one-electron expression for electron rotational factors
Within the context of fewest-switch surface hop** (FSSH) dynamics, one often wishes to
remove the angular component of the derivative coupling between states J and K. In a …
remove the angular component of the derivative coupling between states J and K. In a …
A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: Surface hop** with electronic inertial effects
We demonstrate that working with a correct phase-space electronic Hamiltonian captures
electronic inertial effects. In particular, we show that phase space surface hop** dynamics …
electronic inertial effects. In particular, we show that phase space surface hop** dynamics …
Adiabatic perturbation theory for two-component systems with one heavy component
R Requist - Physical Review B, 2025 - APS
Perturbation theory with respect to the kinetic energy of the heavy component of a two-
component quantum system is introduced. An effective Hamiltonian that is accurate to …
component quantum system is introduced. An effective Hamiltonian that is accurate to …