相关论文: The Born-Oppenheimer approximation in an effective…

We develop a mixed quantum-classical framework, dubbed the Moving Born-Oppenheimer Approximation (MBOA), to describe the dynamics of slow degrees of freedom (DOFs) coupled to fast ones. As in the Born-Oppenheimer Approximation (BOA), the…

The impact of open-flavor thresholds on the quarkonium spectrum has been a subject of study since the introduction of the Cornell potential and has been quantified through various phenomenological approaches, most notably the $^3P_0$ model.…

Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…

Chemical and photochemical reactivity, as well as supramolecular organization and several other molecular properties, can be modified by strong interactions between light and matter. Theoretical studies of these phenomena require the…

The emergence of complex macroscopic phenomena from a small set of parameters and microscopic concepts demonstrates the power and beauty of physical theories. A theory which relates the wealth of data and peculiarities found in nuclei to…

Describing the dynamics of nuclei in molecules requires a potential energy surface, which is traditionally provided by the Born-Oppenheimer or adiabatic approximation. However, we also need to assign masses to the nuclei. There, the…

We introduce a simple scheme to efficiently compute photon exchange-correlation contributions due to the coupling to transversal photons as formulated in the newly developed quantum-electrodynamical density functional theory (QEDFT). Our…

Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…

We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…

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…

Waveguide QED with cold atoms provides a potent platform for the study of non-equilibrium, many-body, and open-system quantum dynamics. Even with weak coupling and strong photon loss, the collective enhancement of light-atom interactions…

We consider a one-dimensional effective quantum electrodynamics (QED) model of the relativistic hydrogen-like atom using delta-potential interactions. We discuss the general exact theory and the Hartree-Fock approximation. The present…

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…

A shadow molecular dynamics scheme for flexible charge models is presented, where the shadow Born-Oppenheimer potential is derived from a coarse-grained approximation of range-separated density functional theory. The interatomic potential,…

We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with non--symmetrical hydrogen bonds. In our approach, the masses of the hydrogen nuclei are scaled…

The XYZ mesons are mesons that contain a heavy quark and antiquark but have properties that seem to require additional constituents. Some of them are electrically charged, so they must be tetraquark mesons whose additional constituents are…

This report presents a new approach for treating the coupling of electrons and nuclei in quantum mechanical calculations for molecules and condensed matter. It includes the standard "Born-Oppenheimer approximation" as a special case but…

We present an improved field-theoretic approach to the grand-canonical potential suitable for linear scaling molecular dynamics simulations using forces from self-consistent electronic structure calculations. It is based on an exact…

Recent findings on the spectrum of heavy-quark mesons from computer simulations of quarks and gluons in lattice QCD are summarized, with particular attention to quark-antiquark states bound by an excited gluon field. The validity of a…

Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…