Related papers: Static versus dynamically polarizable environments…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…
If the photon energy is much less than the electron binding energy, ionization of an atom by a strong optical field is often described in terms of electron tunneling through the potential barrier resulting from the superposition of the…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
In this thesis, it is presented a set of results in adiabatic dynamics (closed and open system) and transitionless quantum driving that promote some advances in our understanding on quantum control and Hamiltonian inverse engineering. In…
The induced polarization of a beam of polar clusters or molecules passing through an electric or magnetic field region differs from the textbook Langevin-Debye susceptibility. This distinction, which is important for the interpretation of…
The dielectric response of nano-confined fluids is crucial across technologies and biological systems, yet its calculation and interpretation from molecular simulations are often muddled by unclear boundary conditions. We re-derive the…
Recently, we have demonstrated that the problems finding a suitable adiabatic approximation in time-dependent one-body reduced density matrix functional theory can be remedied by introducing an additional degree of freedom to describe the…
In this paper we give an application of Dalgarno-Lewis method, the latter not usually taught in quantum mechanics courses. This is very unfortunate since this method allows to bypass the sum over states appearing in the usual perturbation…
In the conventional quantum mechanics (i.e., hermitian QM) the adia- batic theorem for systems subjected to time periodic fields holds only for bound systems and not for open ones (where ionization and dissociation take place) [D. W. Hone,…
We use a classical, microscopic model of point-like dipolarizable entities (a model that is standard in the case of positive polarizability) and investigate its behavior for simple cubic (sc), body-centered cubic (bcc), and face-centered…
Suppressing undesired nonunitary effects is a major challenge in quantum computation and quantum control. In this work, by considering the adiabatic dynamics in presence of a surrounding environment, we theoretically and experimentally…
We provide rigorous bounds for the error of the adiabatic approximation of quantum mechanics under four sources of experimental error: perturbations in the initial condition, systematic time-dependent perturbations in the Hamiltonian,…
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…
In biological and synthetic materials, many important processes involve charges that are present in a medium with spatially varying dielectric permittivity. To accurately understand the role of electrostatic interactions in such systems, it…
We generalize the adiabatic approximation to the case of open quantum systems, in the joint limit of slow change and weak open system disturbances. We show that the approximation is ``physically reasonable'' as under wide conditions it…
The crossover between two customary limits of phonon-assisted tunneling, the adiabatic and antiadiabatic regimes, is studied systematically in the framework of a minimal model for molecular devices: a resonant level coupled by displacement…
We analyze the influence of a dissipative environment on geometric phases in a quantum system subject to non-adiabatic evolution. We find dissipative contributions to the acquired phase and modification of dephasing, considering the cases…
On the basis of the exact relations the general formula for the static dielectric permittivity for Coulomb system is found in the region of small wave vectors. The obtained formula describes the dielectric function of the Coulomb system in…
Considering two non-interacting qubits in the context of open quantum systems, it is well known that their common environment may act as an entangling agent. In a perturbative regime the influence of the environment on the system dynamics…