Related papers: Lessons on electronic decoherence in molecules fro…
We introduce a theory that exposes the fundamental and previously overlooked connection between the correlation among electrons and the degree of quantum coherence of electronic states in matter. For arbitrary states, the effects only…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
Simulating the irreversible quantum dynamics of exciton and electron transfer problems poses a nontrivial challenge. Because the irreversibility of the system dynamics is a result of quantum thermal activation and dissipation caused by the…
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…
Electronic coherences are key to understanding and controlling photo-induced molecular transformations. We identify a crucial quantum-mechanical feature of electron-nuclear correlation, the projected nuclear quantum momenta, essential to…
Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…
Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…
The conventional conception of decoherence relies on the interaction with an external set of degrees of freedom - the 'bath' - to which the system loses quantum information. But the role of the bath can be played too by any internal degrees…
Real quantum systems couple to their environment and lose their intrinsic quantum nature through the process known as decoherence. Here we present a method for minimizing decoherence by making it energetically unfavorable. We present a…
Establishing the fundamental chemical principles that govern molecular electronic quantum decoherence has remained an outstanding challenge. Fundamental questions such as how solvent and intramolecular vibrations or chemical…
In this thesis concrete quantum systems are investigated in the framework of the environment induced decoherence. The focus is on the dynamics of highly nonclassical quantum states, the Wigner function of which are negative over some…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Enhancing interactions in many-body quantum systems, while protecting them from environmental decoherence, is at the heart of many quantum technologies. Waveguide quantum electrodynamics is a promising platform for achieving this, as it…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
We study a general quantum system interacting with environment modeled by the bosonic heat bath of Caldeira and Leggett type. General interaction Hamiltonians are considered that commute with the system's Hamiltonian so that there is no…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
The exact solution of the Schrodinger equation for atoms, molecules and extended systems continues to be a "Holy Grail" problem for the field of atomic and molecular physics since inception. Recently, breakthroughs have been made in the…
We present an approach that allows quantifying decoherence processes in an open quantum system subject to external time-dependent control. Interactions with the environment are modeled by a standard bosonic heat bath. We develop two…
In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…
In this work, we investigate the capability of known quantum-computing algorithms for fault-tolerant quantum computing to simulate the laser-driven electron dynamics in small molecules such as lithium hydride. These computations are…