相关论文: Deviations from Born-Oppenheimer mass scaling in s…
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…
The Born--Oppenheimer approximation is the standard tool for the study of molecular systems. It is founded on the observation that the energy scale of the electron dynamics in a molecule is larger than that of the nuclei. A very similar…
Experiments have demonstrated that vibrational strong coupling between molecular vibrations and light modes can significantly change molecular properties, such as ground-state reactivity. Theoretical studies towards the origin of this…
Asymptotic levels of the A $^1\Sigma_u^+$ state of the two isotopomers $^{39}{\rm K}_2$ and $^{39}{\rm K}^{41}{\rm K}$ up to the dissociation limit are investigated with a Doppler-free high resolution laser-spectroscopic experiment in a…
We analyze the entanglement between electronic and nuclear motions in molecular wave functions, by using different widely used ansatzes in molecular Hamiltonian models (H$^+_2$ in 1D and the Shin-Metiu model); namely, i) Born-Oppenheimer…
By combining a recent precise measurement of the ionization energy of $^{87}$Rb with previous measurements of electronic and hyperfine structure, an accurate value for the $^{85}\textrm{Rb}-^{87}\textrm{Rb}$ isotope shift of the…
The precision of the photoassociation spectroscopy of Yb dimer in degenerate gases is enough to improve the constraints on the new short-range gravity-like forces if the theoretical knowledge of the Born-Oppenheimer interatomic potential…
The total energy is a fundamental characteristic of solids, molecules, and nanostructures. In most first-principles calculations of the total energy, the nuclear kinetic operator is decoupled from the many-body electronic Hamiltonian and…
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described within a density functional framework. In alkali halides like LiF, there is an…
In this paper we study the influence of electron screening on the Bohr-Weisskopf (BW) effect in many-electron atoms. The BW effect gives the finite-nucleus magnetization contribution to the hyperfine structure. Relativistic atomic many-body…
We address the question of the reliability of the Born-Oppenheimer (BO) approximation for a mass-imbalanced resonant three-body system embedded in noninteger dimensions. We address this question within the problem of a system of currently…
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…
Born-Oppenheimer dynamics is shown to provide an accurate approximation of time-independent Schr\"odinger observables for a molecular system with an electron spectral gap, in the limit of large ratio of nuclei and electron masses, without…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
New high-precision microwave spectroscopic measurements and analysis of rotational energy level transitions in the ground vibronic state of the open-shell BaF molecule are reported with the purpose of contributing to studies of physics…
It is known that, within the Born-Oppenheimer approximation, the slow modes of the nuclear motion are altered by three effects that emerge from integrating out the fast modes of the electronic motion. The first is an effective scalar…
It was recently shown that dielectronic recombination measurements can be used for accurately inferring changes in the nuclear mean-square charge radii of highly-charged lithium-like neodymium [Brandau et al., Phys. Rev. Lett. 100 073201…
The properties of bosonic Ytterbium photoassociation spectra near the intercombination transition $^{1}S_{0}$--$^{3}P_{1}$ are studied theoretically at ultra low temperatures. We demonstrate how the shapes and intensities of rotational…
We consider three-body systems in two dimensions with zero-range interactions for general masses and interaction strengths. The momentum-space Schr\"odinger equation is solved numerically and in the Born-Oppenheimer (BO) approximation. The…
The lowest-lying states of the Borromean nucleus $^{17}$Ne ($^{15}$O+$p$ + $p$) and its mirror nucleus $^{17}$N ($^{15}$N+$n$ + $n$) are compared by using the hyperspheric adiabatic expansion. Three-body resonances are computed by use of…