Related papers: RichMol: A general variational approach for rovibr…
Classical electrodynamics uses a dielectric constant to describe the polarization response of electromechanical systems to changes in an electric field. We generalize that description to include a wide variety of responses to changes in the…
We develop a non-Gaussian variational approach that enables us to study both equilibrium and far-from-equilibrium physics of the two-dimensional Fermi polaron. This method provides an unbiased analysis of the polaron-to-molecule phase…
We examine the impact of the combination of a static electric field and a non resonant linearly polarized laser field on an asymmetric top molecule. Within the rigid rotor approximation, we analyze the symmetries of the Hamiltonian for all…
Bound-state spectra of shifted Deng-Fan oscillator potential are studied by means of a generalized pseudospectral method. Very accurate results are obtained for \emph{both low as well as high} states by a non-uniform optimal discretization…
The main motivation for this work is the exploration of rotational-vibrational states corresponding to electronic excitations in a pre-Born-Oppenheimer quantum theory of molecules. These states are often embedded in the continuum of the…
In this work we discuss the rotational structure of Rydberg molecules. We calculate the complete wave function in a laboratory fixed frame and derive the transition matrix elements for the pho- toassociation of free ground state atoms. We…
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the…
We discuss the multipolar expansion of the electromagnetic field with an emphasis on the radiated field. We investigate if the employment of Jefimenko's equations brings a new insight into the calculation of the radiation field. We show…
We present a variational formulation of electrodynamics using de Rham even and odd differential forms. Our formulation relies on a variational principle more complete than the Hamilton principle and thus leads to field equations with…
The effect of electric field, applied on systems in the nanoscale regime has attracted a lot of research in recent times. We highlight some of the recent results in the field of single molecule electronics and then move on to focus on some…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
We investigate two kinds of extensions for the variational Monte Carlo (VMC) method with the Pfaffian in the nuclear shell-model calculations. One is the extension to odd-mass nuclei, for which we find a new Pfaffian expression of the VMC…
A general theoretical description of a magnetic resonance is presented. This description is necessary for a detailed analysis of spin dynamics in electric-dipole-moment experiments in storage rings. General formulas describing a behavior of…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
The time dependent Schrodinger equation inclusive of curvature effects is developed for a spinless electron constrained to motion on a toroidal surface and subjected to circularly polarized and linearly polarized waves in the microwave…
A comparative study of the effect of a static homogeneous electric field on the rovibrational spectra of several polar dimers in their $\textrm{X}^1\Sigma^+$ electronic ground state is performed. Focusing upon the rotational ground state…
The properties of the modified Maxwell electrodynamics (ModMax) are investigated in presence of external and uniform electric and magnetic fields. We expand the non-linear theory around an electromagnetic background up to second order in…
Detecting the internal state of polar molecules is a substantial challenge when standard techniques such as resonance-enhanced multi photon ionization (REMPI) or laser-induced fluorescense (LIF) do not work. As this is the case for most…
A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are interacting with a resonant infrared (IR) radiation…