4.7 Article

The parallel-transported (quasi)-diabatic basis

Related references

Note: Only part of the references are listed.
Article Chemistry, Physical

Modeling nonadiabatic dynamics with degenerate electronic states, intersystem crossing, and spin separation: A key goal for chemical physics

Xuezhi Bian et al.

Summary: The article explores unresolved questions in nonadiabatic dynamics with degenerate electronic states, suggesting that the inclusion of Berry force may be crucial for creating chiral induced spin separation. A robust semiclassical approach for degenerate states could potentially lead to the integration of chemical physics and spintronics.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

How important are the residual nonadiabatic couplings for an accurate simulation of nonadiabatic quantum dynamics in a quasidiabatic representation?

Seonghoon Choi et al.

Summary: The study introduces a method to assess the potential errors introduced by neglecting residual couplings by comparing quantum dynamics simulations with or without these couplings. The results show that neglecting residual couplings can lead to inaccurate dynamics, while simulations with the exact quasidiabatic Hamiltonian always yield accurate results.

JOURNAL OF CHEMICAL PHYSICS (2021)

Article Chemistry, Physical

A new diabatization scheme for direct quantum dynamics: Procrustes diabatization

Gareth W. Richings et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Physical

Block-diagonalization as a tool for the robust diabatization of high-dimensional potential energy surfaces

Florian Venghaus et al.

JOURNAL OF CHEMICAL PHYSICS (2016)

Review Chemistry, Physical

Non-adiabaticity: the importance of conical intersections

Xiaolei Zhu et al.

MOLECULAR PHYSICS (2016)

Article Chemistry, Physical

A Practical Diabatisation Scheme for Use with the Direct-Dynamics Variational Multi-Configuration Gaussian Method

Gareth W. Richings et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2015)

Review Chemistry, Multidisciplinary

Nonadiabatic Quantum Chemistry-Past, Present, and Future

David R. Yarkony

CHEMICAL REVIEWS (2012)

Article Chemistry, Physical

Geometric phase and gauge connection in polyatomic molecules

Curt Wittig

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)

Review Chemistry, Physical

Electron transfer in environmental systems: a frontier for theoretical chemistry

Kevin M. Rosso et al.

THEORETICAL CHEMISTRY ACCOUNTS (2006)

Article Physics, Multidisciplinary

Space-adiabatic perturbation theory in quantum dynamics

G Panati et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Physical

Properties of nonadiabatic couplings and the generalized Born-Oppenheimer approximation

BK Kendrick et al.

CHEMICAL PHYSICS (2002)

Review Chemistry, Physical

Conical intersections: The new conventional wisdom

DR Yarkony

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

Article Chemistry, Physical

A simple method for deriving kinetic energy operators

XG Wang et al.

JOURNAL OF CHEMICAL PHYSICS (2000)