Related papers: Modeling Spin-Dependent Nonadiabatic Dynamics with…

We address the issues of decoherence, frustrated hops and internal consistency in surface hopping. We demonstrate that moving away from an independent-trajectory picture is the strategy which allows us to propose a robust surface hopping…

Inferring cellular trajectories from destructive snapshots is complicated by the challenges of stochasticity and non-conservative mass dynamics such as cell proliferation and apoptosis. Existing unbalanced Optimal Transport (OT) methods…

In double quantum dots, the exchange interaction between two electron spins renormalizes the excitation energy of pair-flips in the nuclear spin bath, which in turn modifies the non-Markovian bath dynamics. As the energy renormalization…

We study non--adiabatic transitions in scattering theory for the time dependent molecular Schroedinger equation in the Born--Oppenheimer limit. We assume the electron Hamiltonian has finitely many levels and consider the propagation of…

We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical, quantum fidelity is estimated efficiently with the…

We present measurements of the Berry Phase in a single solid-state spin qubit associated with the nitrogen-vacancy center in diamond. Our results demonstrate the remarkable degree of coherent control achievable in the presence of a highly…

Trajectory-based mixed quantum-classical approaches to coupled electron-nuclear dynamics suffer from well-studied problems such as the lack of (or incorrect account for) decoherence in the trajectory surface hopping method and the inability…

Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…

Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These phenomena require approximations that go beyond the…

Excited-state molecular dynamics (ESMD) simulations near conical intersections (CIs) pose significant challenges when using machine learning potentials (MLPs). Although MLPs have gained recognition for their integration into mixed…

We show how a driven-dissipative cavity coupled to a collective ensemble of atoms can dynamically generate metrologically useful spin-squeezed states. In contrast to other dissipative approaches, we do not rely on complex engineered…

The interaction between electronic and vibrational degrees of freedom in single-molecule junctions may result from the dependence of the electronic energies or the electronic states of the molecular bridge on the nuclear displacement. The…

A surface-hopping algorithm recently derived from the exact factorization approach, SHXF, [Ha, Lee, Min, J. Phys. Chem. Lett. 9, 1097 (2018)] introduces an additional term in the electronic equation of surface-hopping, which couples…

We generalize the quasi-diabatic (QD) propagation scheme to simulate the non-adiabatic polariton dynamics in molecule-cavity hybrid systems. The adiabatic-Fock states, which are the tensor product states of the adiabatic electronic states…

We use a simple iterative perturbation theory to study the singlet-triplet (ST) transition in lateral and vertical quantum dots, modeled by the non-equilibrium two-level Anderson model. To a great surprise, the region of stable perturbation…

We present a novel quantum-classical approach to non-adiabatic dynamics, deduced from the coupled electronic and nuclear equations in the framework of the exact factorization of the electron-nuclear wave function. The method is based on the…

In this paper a formalism for studying the dynamics of quantum systems coupled to classical spin environments is reviewed. The theory is based on generalized antisymmetric brackets and naturally predicts open-path off-diagonal geometric…

Adding a Rashba term to the Hubbard Hamiltonian produces a model which can be used to learn how spin-orbit interactions impact correlated electrons on a lattice. Previous works have studied such a model using a variety of theoretical…

We investigate quantum phase transitions, quantum criticality, and Berry phase for the ground state of an ensemble of non-interacting two-level atoms embedded in a non-linear optical medium, coupled to a single-mode quantized…

We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…