Related papers: Multi-State Trajectory Approach to Non-Adiabatic D…

Quantum tunneling dominates coherent transport at low temperatures in many systems of great interest. In this work we report a many--body tunneling (MBT), by nonperturbatively solving the Anderson multi-impurity model, and identify it a…

Surprisingly the looking natural random walk leading to Brownian motion occurs to be often biased in a very subtle way: usually refers to only approximate fulfillment of thermodynamical principles like maximizing uncertainty. Recently, a…

We explore the dynamics of active elements performing persistent random motion with fluctuating active speed and in the presence of translational noise in a $d$-dimensional harmonic trap, modeling active speed generation through an…

We address the nonadiabatic quantum dynamics of macrosystems with several coupled electronic states, taking into account the possibility of multi-state conical intersections. The general situation of an arbitrary number of states and…

The adiabatic theorem is a fundamental result established in the early days of quantum mechanics, which states that a system can be kept arbitrarily close to the instantaneous ground state of its Hamiltonian if the latter varies in time…

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…

There are multiple ways in which a stochastic system can be out of statistical equilibrium. It might be subject to time-varying forcing; or be in a transient phase on its way towards equilibrium; it might even be in equilibrium without us…

The Ziegler-Rauk-Baerends multiplet sum method (MSM) assumes that density-functional theory (DFT) provides a good description of states dominated by a single determinant. It then uses symmetry to add static correlation to DFT. In our…

An accurate description of nonadiabatic dynamics of molecular species on metallic surfaces poses a serious computational challenge associated with a multitude of closely-spaced electronic states. We propose a mixed quantum-classical scheme…

This work identifies geometric effects on dynamics due to nonadiabatic couplings in Born Oppenheimer systems and provides a systematic method for deriving corrections to mixed quantum-classical methods. Specifically, an exact path integral…

Stochastic resetting generates nonequilibrium steady states by interspersing unitary quantum dynamics with resets at random times. When the state to which the system is reset is chosen conditionally on the outcome of a global and spatially…

Quantum molecular dynamics requires an accurate representation of the molecular potential energy surface from a minimal number of electronic structure calculations, particularly for nonadiabatic dynamics where excited states are required.…

The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…

We investigate the trajectory-level dynamics of a double quantum dot system using the newly developed formalism of stochastic excursions. This approach extends full counting statistics by enabling a filtering of complex trajectories into…

We propose a simple construction of shortcuts to adiabaticity tracking instantaneous stationary states in classical spin systems without knowing tracked stationary states. In our construction, control fields of counter-diabatic driving are…

The Non-Markovian Stochastic Schrodinger Equation (NMSSE) offers a promising approach for open quantum simulations, especially in large systems, owing to its low scaling complexity and suitability for parallel computing. However, its…

An asymptotic approach for a Schroedinger type equation with non selfadjoint Hamiltonian of a special type in the case of two close degeneracy (turning) points is developed. Both real and complex degeneracy points are treated by a method of…

Simulating the molecular dynamics (MD) using classical or semi-classical trajectories provides important details for the understanding of many chemical reactions, protein folding, drug design, and solvation effects. MD simulations using…

Our understanding of collective spin fluctuation in materials relies largely on Heisenberg-type spin Hamiltonians. Implicit in these spin models is the atomic moment picture that in transverse spin dynamics the magnetization around an atom…

We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD), is based on the spin-mapping formalism…