Related papers: On the mass of atoms in molecules: Beyond the Born…
We investigate the characteristic effects of nuclear motion on attosecond transient absorption spectra in molecules by calculating the spectrum for different model systems. Two models of the hydrogen molecular ion are considered: one where…
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…
A novel treatment of non-adiabatic couplings is proposed. The derivation starts from the long-known, but not well-known, fact that the wave function of the complete system of elctrons and nuclei can be written, without approximation, as a…
$\Lambda$-doubling of diatomic molecules is a subtle microscopic phenomenon that has long attracted the attention of experimental groups, insofar as rotation of molecular $\textit{nuclei}$ induces small energetic changes in the (degenerate)…
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the…
A generalized approach of the Born-Oppenheimer approximation is developed to analytically deal with the influence exercised by the spatial motion of atom's mass-center on a two-level atom in an optical ring cavity with a quantized…
Exact symmetry and symmetry-breaking phenomena play a key role in providing a better understanding of the physics of many-particle systems, from quarks and atomic nuclei, to molecules and galaxies. In atomic nuclei, exact and dominant…
In our previous paper [J. Chem.Phys. {\bf 137}, 22A544 (2012)] we argued that the Born-Oppenheimer approximation could not be based on an exact transformation of the molecular Schr\"{o}dinger equation. In this Comment we suggest that the…
We prove that for a combined system of classical and quantum particles, it is possible to write a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the quantum subsystem. In…
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
A general approach to analyze the electrodynamics of nuclear matter in bulk is presented using the relativistic Thomas-Fermi equation generalizing to the case of $N \simeq (m_{\rm Planck}/m_n)^3$ nucleons of mass $m_n$ the approach well…
We consider the Pauli-Fierz Hamiltonian with dynamical nuclei and investigate the transitions between the resonant electronic energy levels under the assumption that there are no free photons in the beginning. Coupling the limits of small…
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond zero-point energy. In this work we calculate the…
This article, as the first of three, aims at establishing the (time-dependent) Born-Oppenheimer approximation, in the sense of space adiabatic perturbation theory, for quantum systems constructed by techniques of the loop quantum gravity…
In this article the concept of mass is analyzed based on the special and general relativity theories and particle (quantum) physics. The mass of a particle (m=E(0)/c^2) is determined by the minimum (rest) energy to create that particle…
We develop a formalism to accurately account for the renormalization of electronic structure due to quantum and thermal nuclear motions within the Born-Oppenheimer approximation. We focus on the fundamental energy gap obtained from…
Recently, a variant of the Bohr Hamiltonian was proposed where the mass term is allowed to depend on the beta variable of nuclear deformation. Analytic solutions of this modified Hamiltonian have been obtained using the Davidson and the…
Concept of inertial mass is not well defined in physics. For defining inertial mass of a particle we need to know its acceleration under some force in an inertial reference frame, which itself is defined by the motion of its background…
The assumptions underpinning the adiabatic Born-Oppenheimer (BO) approximation are broken for molecules interacting with attosecond laser pulses, which generate complicated coupled electronic-nuclear wavepackets that generally will have…