Related papers: A diabatic definition of geometric phase effects
In molecular systems containing conical intersections (CIs), a nontrivial geometric phase (GP) appears in the nuclear and electronic wave-functions in the adiabatic representation. We study GP effects in nuclear dynamics of an N-dimensional…
We investigate geometric phase (GP) effects in nonadiabatic transitions through a conical intersection (CI) in an N-dimensional linear vibronic coupling (ND-LVC) model. This model allows for the coordinate transformation encompassing all…
Adequate simulation of non-adiabatic dynamics through conical intersection requires account for a non-trivial geometric phase (GP) emerging in electronic and nuclear wave-functions in the adiabatic representation. Popular mixed…
We present an approach for eliminating the gauge freedom for derivative couplings in nonadiabatic dynamics in the presence of geometric phase effects. This approach relies on a bottom-up construction of a parametric quantum Hamiltonian in…
We investigate the role of the geometric phase (GP) in an internal conversion process when the system changes its electronic state by passing through a conical intersection (CI). Local analysis of a two-dimensional linear vibronic coupling…
Geometric phases play a crucial role in diverse fields. In chemistry they appear when a reaction path encircles an intersection between adiabatic potential energy surfaces and the molecular wavefunction experiences quantum-mechanical…
One of the intriguing effects due to conical intersections is the geometric phase, manifested as destructive quantum interference in the nuclear probability distribution. However, whether such geometric phaseinduced interference can survive…
On-the-fly quantum nonadiabatic dynamics for large systems greatly benefits from the adiabatic representation readily available from the electronic structure programs. However, frequently occurring in this representation conical…
Conical intersections are ubiquitous in polyatomic molecules and responsible for a wide range of phenomena in chemistry and physics. We introduce and implement a local diabatic representation for the correlated electron-nuclear dynamics…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
The geometric phase (GP) is a fundamental quantum effect arising from conical intersections (CIs), with profound consequences for vibronic energy levels. Standard imaginary-time path integral molecular dynamics (PIMD) based on the…
Treating a many-body Fermi system in terms of a single particle in a deforming mean field. We relate adiabatic geometric phase to susceptibility for the noncyclic case, and to its derivative for the cyclic case. Employing the semiclassical…
We analyze two approaches to the quantum-classical Liouville (QCL) formalism that differ in the order of two operations: Wigner transformation and projection onto adiabatic electronic states. The analysis is carried out on a two-dimensional…
In a nonlinear three-wave mixing process, the interacting waves can accumulate an adiabatic geometric phase (AGP) if the nonlinear coefficient of the crystal is modulated in a proper manner along the nonlinear crystal. This concept was…
Geometric quantum computation is the idea that geometric phases can be used to implement quantum gates, i.e., the basic elements of the Boolean network that forms a quantum computer. Although originally thought to be limited to adiabatic…
Steering a quantum harmonic oscillator state along cyclic trajectories leads to a path-dependent geometric phase. Here we describe an experiment observing this geometric phase in an electronic harmonic oscillator. We use a superconducting…
Ab initio modeling of conical intersection dynamics is crucial for various photochemical, photophysical, and biological processes. However, adiabatic electronic states obtained from electronic structure computations involve random phases,…
We introduce a self-consistent framework for the analysis of both Abelian and non-Abelian geometric phases associated with open quantum systems, undergoing cyclic adiabatic evolution. We derive a general expression for geometric phases,…
We introduce an operational framework to analyze non-adiabatic Abelian and non-Abelian, cyclic and non-cyclic, geometric phases in open quantum systems. In order to remove the adiabaticity condition, we generalize the theory of dynamical…
The geometric phase stands as a foundational concept in quantum physics, revealing deep connections between geometric structures and quantum dynamical evolution. Unlike dynamical phases, geometric phases exhibit intrinsic resilience to…