相关论文: Modeling Spin-Dependent Nonadiabatic Dynamics with…
With light-matter interaction extending into strong regime, as well as rapid development of laser technology, systems subjecting to a time-periodic perturbation are attracted broad attention. Floquet theorem and Floquet time-independent…
We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-constrained density-functional theory approach, which enables us…
Electronic wave-functions in the adiabatic representation acquire nontrivial geometric phases (GPs) when corresponding potential energy surfaces undergo conical intersection (CI). These GPs have profound effects on the nuclear quantum…
In open quantum systems decoherence occurs through interaction of a quantum subsystem with its environment. The computation of expectation values requires a knowledge of the quantum dynamics of operators and sampling from initial states of…
We explore topological transitions in parameter space in order to enable adiabatic passages between regions adiabatically disconnected within a given parameter manifold. To this end, we study the Hamiltonian of two coupled qubits…
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…
The interaction between electronic and vibrational degrees of freedom is an important mechanism in nonequilibrium charge transport through molecular nanojunctions. While adiabatic polaron-type coupling has been studied in great detail, new…
The measured low initial sticking probability of oxygen molecules at the Al(111) surface that had puzzled the field for many years was recently explained in a non-adiabatic picture invoking spin-selection rules [J. Behler et al., Phys. Rev.…
When the inversion symmetry is broken at a surface, spin-orbit interaction gives rise to spin-dependent energy shifts - a phenomenon which is known as the spin Rashba effect. Recently, it has been recognized that an orbital counterpart of…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Motivated by transitionless quantum driving, we construct shortcuts to adiabatic passage in a three-atom system to create a singlet state with the help of quantum zeno dynamics and non-resonant lasers. The influence of various decoherence…
We consider area-preserving deformations of the plane, acting on electronic wavefunctions through "quantomorphisms" that change both the underlying metric and the confining potential. We show that adiabatic sequences of such transformations…
We present a detailed study of the decoherence correction to surface-hopping that was recently derived from the exact factorization approach. Ab initio multiple spawning calculations that use the same initial conditions and same electronic…
Superradiant phase transition represents an important quantum phenomenon that shows the collective excitations based on the coupling between atoms and cavity modes. The spin-orbit coupling is another quantum effect which induced from the…
Nonadiabatic molecular dynamics is an effective method for modeling nonradiative decay in electronically excited molecules. Its accuracy depends strongly on the quality of the potential energy surfaces, and its affordability for long…
The feedback of the geometrical Berry phase, accumulated in an electron system, on the slow dynamics of classical degrees of freedom is governed by the Berry curvature. Here, we study local magnetic moments, modelled as classical spins,…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method…
The crossover from nonadiabatic to adiabatic electron transfer has been theoretically studied under a spin-boson model (dissipative two-state system) description. We present numerically exact data for the thermal transfer rate and the…