Related papers: Diatomic-py: A python module for calculating the r…
A beam of diatomic molecules scattered off a standing wave laser mode splits according to the rovibrational quantum state of the molecules. Our numerical calculation shows that single state resolution can be achieved by properly tuned,…
We propose an algorithm for molecular dynamics or Monte Carlo simulations that uses an interpolation procedure to estimate potential energy values from energies and gradients evaluated previously at points of a simplicial mesh. We chose an…
The spectrum of r-1 and r-2 type potentials of diatomic molecules in radial Schrodinger equation are calculated by using the formalism of asymptotic iteration method. The alternative method is used to solve eigenvalues and eigenfunctions of…
We use an optical centrifuge to excite coherent rotational wave packets in N$_2$O, CS$_2$ and OCS molecules with rotational quantum numbers reaching up to J=465, 690 and 1186, respectively. Time-resolved rotational spectroscopy at such…
We have studied the effective response of composites of spherical particles each having a dielectric profile which varies along the radius of the particles. We developed a first-principles approach to compute the dipole moment of the…
We present a general mathematical procedure to handle interactions described by a Morse potential in the presence of a strong harmonic excitation. We account for permanent and field-induced terms and their gradients in the dipole moment…
A new class of analytic and parameter-free, strongly correlated wave functions of simple functional form is derived for few electrons in two-dimensional quantum dots under high magnetic fields. These wave functions are constructed through…
We present the relativistic calculation of the hyperfine structure in pionic and kaonic atoms. A perturbation method has been applied to the Klein-Gordon equation to take into account the relativistic corrections. The perturbation operator…
Electron electric dipole moment (eEDM) search using lasercoolable triatomics like YbOH is one of the most sensitive probes for physics beyond the Standard Model. The eEDM-induced energy shift is proportional to polarization ($P$) of the…
We present an approach to compute the electric and magnetic dipole moments of an electron by using polarization and magnetization parts of the Dirac current. We show that these dipole moment expressions obtained by our approach in this…
We calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semi-synthetic three-dimensional configuration -- one synthetic dimension plus a two-dimensional real space optical lattice or periodic microtrap array…
We propose a computationally lean, two-stage approach that reliably predicts self-assembly behavior of complex charged molecules on a metallic surfaces under electrochemical conditions. Stage one uses ab initio simulations to provide…
With four electrons, He$_2$ is one of very few molecules for which first-principles quantum-chemical calculations that include the treatment of nonadiabatic, relativistic and quantum-electrodynamics corrections are possible. Precise…
We review basic computational techniques for simulations of various magnetic properties of solids. Several applications to compute magnetic anisotropy energy, spin wave spectra, magnetic susceptibilities and temperature dependent…
This paper describes a very general approach to the calculation of the Zeeman splitting effect produced by an external magnetic field on the rotational levels of diatomic molecules. The method is valid for arbitrary values of the total…
We introduce a new method for computing spectra of molecules for which a spin-spin term in the Hamiltonian has an important effect. In previous calculations, matrix elements of the spin-spin term and of the potential were obtained by…
Within the framework of non-relativistic quantum mechanics, the ro-vibrational energy spectra of the improved deformed exponential-type potential model are obtained using the Greene-Aldrich approximation scheme and an appropriate coordinate…
Scanning tunneling and atomic force microscopies (STM/nc-AFM) are rapidly progressing to offer unprecedented spatial resolution of a diverse array of chemical species. In particular, they are employed to characterize on-surface chemical…
We present a novel method for probing the alignment of the molecular axis of an ultracold, nonpolar dimer. These results are obtained using diatomic $^{87}\textrm{Rb}_2$ molecules in the vibrational ground state of the lowest triplet…
We present fully numerical electronic structure calculations on diatomic molecules exposed to an external magnetic field at the unrestricted Hartree-Fock limit, using a modified version of a recently developed finite element program,…