Related papers: Simulating electric field interactions with polar …
A general variational approach for computing the rovibrational dynamics of polyatomic molecules in the presence of external electric fields is presented. Highly accurate, full-dimensional variational calculations provide a basis of…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
We show that ultracold polar diatomic or linear molecules, oriented in an external electric field and mutually coupled by dipole-dipole interactions, can be used to realize the exact Heisenberg XYZ, XXZ and XY models without invoking any…
We extend the model of exciton-plasmon materials to include a ro-vibrational structure of molecules using wave-packet propagations on electronic potential energy surfaces. The new model replaces conventional two-level emitters with more…
An effective Hamiltonian without symmetry restriction has been developed to model the rotational and fine structure of two nearly degenerate electronic states of an open-shell molecule. In addition to the rotational Hamiltonian for an…
We develop a computational method to learn a molecular Hamiltonian matrix from matrix-valued time series of the electron density. As we demonstrate for three small molecules, the resulting Hamiltonians can be used for electron density…
Accurate rotation-vibration line lists for two molecules, NaCl and KCl, in their ground electronic states are presented. These line lists are suitable for temperatures relevant to exoplanetary atmospheres and cool stars (up to 3000 K).…
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 present an opto-electrical cooling scheme for polar molecules based on a Sisyphus-type cooling cycle in suitably tailored electric trapping fields. Dissipation is provided by spontaneous vibrational decay in a closed level scheme found…
Molecular rotation spectra, generated by the coupling of the molecular electric-dipole moments to an external time-dependent electric field, are discussed in a few particular conditions which can be of some experimental interest. First, the…
The observation that materials can change their properties when placed inside or near an optical resonator, has sparked a fervid interest in understanding the effects of strong light-matter coupling on molecular dynamics, and several…
We computed the long-range interactions between two identical polar bialkali molecules in their rovibronic ground level, for all ten species involving Li, Na, K, Rb and Cs, using accurate quantum chemistry results combined with available…
We present first steps toward understanding the ultracold scattering properties of polar molecules in strong electric field-seeking states. We have found that the elastic cross section displays a quasi-regular set of potential resonances as…
ExoMolHR is an empirical, high-resolution molecular spectrum calculator for the high-temperature molecular line lists available from the ExoMol molecular database. Uncertainties, where available, in recommended ExoMol datasets are used to…
In the context of Frenkel exciton dynamics in aggregated molecules the polaron transformation technique facilitates a treatment where diagonal elements attributed to electronic excited-state populations are decoupled from fluctuations…
In this review chapter we focus on the many-body dynamics of cold polar molecules in the strongly interacting regime. In particular, we discuss a toolbox for engineering many-body Hamiltonians based on the manipulation of the electric…
Rovibrational energies, wave functions, and Raman transition moments are reported for the lowest-energy states of the H$_3^+$ molecular ion including the magnetic couplings of the proton spins and molecular rotation in the presence of a…
Vibronic coupling has a dramatic influence over a large number of molecular processes, ranging from photo-chemistry, to spin relaxation and electronic transport. The simulation of vibronic coupling with multi-reference wavefunction methods…
We construct a model describing the response of a hybrid system where the electromagnetic field - in particular, surface plasmon polaritons - couples strongly with electronic excitations of atoms or molecules. Our approach is based on the…
We present a theoretical formalism to treat the ultracold dynamics of a pair of colliding polar molecules submitted to two laser fields. We express the dressed Hamiltonian including the dipole-dipole interaction of the colliding molecular…