Related papers: Fully quantum non-adiabatic dynamics in electronic…
We employ the theoretical framework of positive operator valued measures, to study Markovian open quantum systems. In particular, we discuss how a quantum system influences its environment. Using the theory of indirect measurements, we then…
Many approximate solutions of the time-dependent Schr\"odinger equation can be formulated as exact solutions of a nonlinear Schr\"odinger equation with an effective Hamiltonian operator depending on the state of the system. We show that…
We derive statistical distributions for the degrees of freedom in wave packet molecular dynamics models. Specifically, a theory is developed for the width distributions of Gaussian wavepackets in both isotropic and anisotropic formulations.…
Warm dense matter systems created in the laboratory are highly dynamical. In such cases electron dynamics is often needed to accurately simulate the evolution and properties of the system. Large systems force one to make simple…
We investigate the transition of a quantum wave-packet through a one-dimensional avoided crossing of molecular energy levels when the energy levels at the crossing point are tilted. Using superadiabatic representations, and an approximation…
We explain the concept of superadiabatic approximations and show how in the context of the Born- Oppenheimer approximation they lead to an explicit formula that can be used to predict transitions at avoided crossings. Based on this formula,…
Nonadiabatic ring-polymer molecular dynamics employs the mapping approach to describe nonadiabatic effects within the ring-polymer ansatz. In this paper, it is generalized to allow for the nuclear and electronic degrees of freedom to be…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
We derive an electron-vibration model Hamiltonian in a quantum chemical framework, and explore the extent to which such a Hamiltonian can capture key effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body operator, and…
We show that a novel, general phase space mapping Hamiltonian for nonadiabatic systems, which is reminiscent of the renowned Meyer-Miller mapping Hamiltonian, involves a commutator variable matrix rather than the conventional…
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…
This paper provides a complete self-consistent nonlinear theory for electron plasma waves, within the framework of the adiabatic approximation. The theory applies whatever the variations of the wave amplitude, provided that they are slow…
We present a detailed derivation and numerical tests of a new mixed quantum-classical scheme to deal with non-adiabatic processes. The method is presented as the zero-th order approximation to the exact coupled dynamics of electrons and…
Understanding complex quantum dynamics in realistic materials requires insight into the underlying correlations dominating the interactions between the participating particles. Due to the wealth of information involved in these processes,…
In this paper we calculate and visualize the dynamics of an ensemble of electrons trapping in an electrostatic wave of slowly increasing amplitude, illustrating that, despite disordering of particles in angle during the trapping transition…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
Starting with the exact factorization of the molecular wavefunction, this paper presents the results from the numerical implementation in nonadiabatic molecular dynamics of the recently proposed bohmion method. Within the context of quantum…
We investigate the Markovian and non-Markovian dynamics of Gaussian quantum channels, exploiting a recently introduced necessary and sufficient criterion and the ensuing measure of non-Markovianity based on the violation of the divisibility…
We study the quantum dynamics of a single mode/particle interacting inhomogeneously with a large number of particles and introduce an effective approach to find the accessible Hilbert space where the dynamics takes place. Two relevant…
The quantum master equation (QME), used to describe the Markov process of interaction between atoms and field, has a number of significant drawbacks. It is extremely memory intensive, and also inapplicable to the case of long-term memory in…