Related papers: On Corrections to the Born-Oppenheimer Approximati…
The purpose of these notes is to provide a pedagogical introduction to the concept of renormalization in atomic physics. We study quantum dynamics of a model of a nonrelativistic single electron atom coupled to the quantum radiation field…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
A novel method of coherent manipulation of the electron tunneling in quantum-dots is proposed, which utilizes the quantum interference in nonadiabatic double-crossing of the discrete energy levels. In this method, we need only a smoothly…
Shape/phase transitions in atomic nuclei have first been discovered in the framework of the Interacting Boson Approximation (IBA) model. Critical point symmetries appropriate for nuclei at the transition points have been introduced as…
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled non-linear equations that can be…
We compute the ab-initio electron density beyond the strict Born-Oppenheimer approximation in crystalline LiH and LiD with density functional methods. By taking into account the quantum mechanical nature of the nuclei, an aspect absent in…
A potential for the vertex and self-energy correction is derived from the first-order Born theory. The inclusion of this potential in the Dirac equation, together with the Uehling potential for vacuum polarization, allows for a…
A new methodology of simulating nonadiabatic dynamics using frozen-width Gaussian wavepackets within the moving crude adiabatic representation with the on-the-fly evaluation of electronic structure is presented. The main feature of the new…
Beyond the adiabatic regime, our understanding of quantum dynamics in coupled systems remains limited, and the choice of representation continues to obscure physical interpretation and simulation accuracy. Here we propose a natural and…
Severe methodological and numerical problems of the traditional quantum mechanical approach to the description of molecular systems are outlined. To overcome these, a simple alternative to the Born-Oppenheimer approximation is presented on…
The (stationary) Schr\"{o}dinger equation for atomistic systems is solved using the adiabatic potential energy curves (PECs) and the associated adiabatic approximation. Despite being very simplistic, this approach is very powerful and used…
Approximation methods for calculating individual particle/ field motions in spacetime at the quantum level of accuracy (a key feature of the Bohm Picture of Quantum Mechanics (BP)), are studied. Modern textbook presentations of Quantum…
Within the nuclear-electronic orbital (NEO) framework, the real-time NEO time-dependent density functional theory (RT-NEO-TDDFT) approach enables the simulation of coupled electronic-nuclear dynamics. In this approach, the electrons and…
A generalized formalism of the so-called non-adiabatic quantum molecular dynamics is presented, which applies for atomic many-body systems in external laser fields. The theory treats the nuclear dynamics and electronic transitions…
This Review is devoted to the presentation of the exact factorization as a framework employed to study a variety of quantum-mechanical many-body problems. Since its original formulation in the 70s, the main applications of the exact…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…
Ultralong-range Rydberg molecules provide an exciting testbed for molecular physics at exaggerated scales. In the so-called trilobite and butterfly Rydberg molecules, the Born-Oppenheimer approximation can fail due to strong non-adiabatic…
We present quantum electron transport theory that incorporates dynamical effects of motion of atoms on electrode-molecule interfaces in the calculations of the electric current. The theory is based on non-equilibrium Green's functions. We…
A simple formula is obtained for coupling electrons in a complex system to the electromagnetic field. It includes the effect of intra-atomic excitations and nuclear motion, and can be applied in. e.g., first-principles-based simulations of…
In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and…