Related papers: Optimal control theory for quantum-classical syste…
The computational challenges posed by many-particle quantum systems are often overcome by mixed quantum-classical (MQC) models in which certain degrees of freedom are treated as classical while others are retained as quantum. One of the…
In this paper we study the controllability problem for a symmetric-top molecule, both for its classical and quantum rotational dynamics. The molecule is controlled through three orthogonal electric fields interacting with its electric…
The dynamics of an electronic two-level system coupled to an electromagnetic field are simulated explicitly for one and three dimensional systems through semiclassical propagation of the Maxwell-Liouville equations. We consider three…
In this work, we extend the quantum optimal control theory of molecules subject to ultrashort laser pulses to the case of solvated systems, explicitly including the solvent dielectric properties in the system Hamiltonian. A reliable…
We present a trajectory-based semiclassical calculation of the Ehrenfest-time dependence of the weak localization correction and the universal conductance fluctuations of a ballistic quantum dot with ideal point contacts. While the weak…
Standard optimal control methods perform optimization in the time domain. However, many experimental settings demand the expression of the control signal as a superposition of given waveforms, a case that cannot easily be accommodated using…
The ability to efficiently and accurately calculate equilibrium time correlation functions of many-body condensed phase quantum systems is one of the outstanding problems in theoretical chemistry. The Nakajima-Zwanzig-Mori formalism coupled…
We combine a quantum dynamical propagator that explicitly accounts for quantum mechanical time ordering with optimal control theory. After analyzing its performance with a simple model, we apply it to a superconducting circuit under…
We consider the dynamics of interacting quantum and classical systems in the Heisenberg representation. Unlike the usual construction in standard quantum mechanics, mixed quantum-classical systems involve the interplay of unitary operators…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
We use analytic (current) density-potential maps of time-dependent (current) density functional theory (TD(C)DFT) to inverse engineer analytically solvable time-dependent quantum problems. In this approach the driving potential (the control…
The simulation of quantum dynamics on a digital quantum computer with parameterized circuits has widespread applications in fundamental and applied physics and chemistry. In this context, using the hybrid quantum-classical algorithm,…
A theory of dynamical control by modulation for optimal decoherence reduction is developed. It is based on the non-Markovian Euler-Lagrange equation for the energy-constrained field that minimizes the average dephasing rate of a qubit for…
The Ehrenfest dynamics, representing a quantum-classical mean-field type coupling, is a widely used approximation in quantum molecular dynamics. In this paper, we propose a time-splitting method for an Ehrenfest dynamics, in the form of a…
Ehrenfest, Born-Oppenheimer, Langevin and Smoluchowski dynamics are shown to be accurate approximations of time-independent Schr\"odinger observables for a molecular system avoiding caustics, in the limit of large ratio of nuclei and…
(abridged)If the space-time is presupposed, the coordinate representation of the solutions $\psi(\vec x, t)$ of the Schroedinger equation of a quantum system containing one massive scalar particle has a {\it preferred status}. It is then…
The exact factorization of the time-dependent electron-nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this…
In this study, we address the challenge of controlling quantum systems under environmental influences using the theory of dynamical invariants. We employ a reverse engineering approach to develop control protocols designed to be robust…
In recent experiments on ultracold matter, molecules have been produced from ultracold atoms by photoassociation, Feshbach resonances, and three-body recombination. The created molecules are translationally cold, but vibrationally highly…