Related papers: On Corrections to the Born-Oppenheimer Approximati…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
Quantum phase transitions between competing ground-state shapes of atomic nuclei with an odd number of protons or neutrons are investigated in a microscopic framework based on nuclear energy density functional theory and the…
We introduce an adiabatic perturbation theory for quantum systems with degenerate energy spectra. This perturbative series enables one to rigorously establish conditions for the validity of the adiabatic theorem of quantum mechanics for…
A non-adiabatic nuclear wavepacket dynamics simulation of the H$_2$O$^+$ de-excitation process is performed based on electronic structure calculations using the variational quantum eigensolver. The adiabatic potential energy surfaces and…
The accuracy of the noninteracting electron approximation is examined for a model of vibrationally coupled electron transport in single molecule junction. In the absence of electronic-vibrational coupling, steady state transport in this…
A quantum model based on a Euler-Lagrange variational approach is proposed. In analogy with the classical transport, our approach maintain the description of the particle motion in terms of trajectories in a configuration space. Our method…
We present a quaternion inspired formalism specifically developed to evaluate the intensity of the electrical current that traverses a single molecule connected to two semi-infinite electrodes as the applied external bias is varied. The…
The ADAPT-VQE approach is used to solve the neutron-proton pairing problem in atomic nuclei. This variational approach is considered today as one of the most powerful methods to iteratively find the ground state of a many-body problem,…
Mixed-quantum-classical molecular dynamics simulation implies an effective measurement on the electronic states owing to continuously tracking the atomic forces.Based on this insight, we propose a quantum trajectory mean-field approach for…
A quantum linear Boltzmann equation is proposed, constructed in terms of the operator-valued dynamic structure factor of the macroscopic system the test particle is interacting with. Due to this operator structure it is a non-Abelian linear…
We provide a pedagogical approach to the problem of avoided crossings between electronic molecular curves and to diabatic and adiabatic transitions when the nuclei of a diatomic molecule move according to classical mechanics. For simplicity…
This paper shows that WKB wave function can be expressed in the form of an adiabatic expansion. To build a bridge between two widely invoked approximation schemes seems pedagogically instructive. Further "cubic-WKB" method that has been…
We consider diatomic systems in which the kinetic energy of the electrons is treated in a simple relativistic model. The Born-Oppenheimer approximation is assumed. We investigate questions of stability, deducing bounds on the number $N$ of…
The force exerted by the electrons on the nuclei of a current-carrying molecular junction can be manipulated to engineer nanoscale mechanical systems. In the adiabatic regime a peculiarity of these forces is negative friction, responsible…
We introduce a simple ansatz for the wavefunction of a many-body system based on coupled forward and backward-propagating semiclassical trajectories. This method is primarily aimed at, but not limited to, treating nonequilibrium dynamics in…
General transformation expressions of the second-order non-adiabatic Hamiltonian of the atomic nuclei, including the kinetic-energy correction terms, are derived upon the change from laboratory-fixed Cartesian coordinates to general…
We present an alternative, univocal characterization of the continuous transition from atomic to molecular shape in the Coulomb system constituted by two identical particles and a third particle with the opposite charge, as the mass ratio…
An approach which allows to include the corrections from non-orthogonality of electron states in contacts and quantum dots is developed. Comparison of the energy levels and charge distributions of electrons in 1D quantum dot (QD) in…
In multi-level systems, the commonly used adiabatic elimination is a method for approximating the dynamics of the system by eliminating irrelevant, non-resonantly coupled levels. This procedure is, however, somewhat ambiguous and it is not…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…