Related papers: Two-dipole and three-dipole interaction coefficien…
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when applied to more than two atoms, these methods are still…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) method was employed to calculate atomic electric dipole moments (EDM) of the superheavy element copernicium (Cn, $Z=112$). The EDM enhancement factors of Cn, here calculated for the first…
A general formalism is used to express the long-range potential energies in inverse powers of the separation distance between two like atomic or molecular systems with $P$ symmetries. The long-range molecular interaction coefficients are…
The accurate treatment of non-covalent interactions is necessary to model a wide range of applications, from molecular crystals to surface catalysts to aqueous solutions and many more. Quantum diffusion Monte Carlo (DMC) and coupled cluster…
We present revised measurements of the static electric dipole polarizabilities of K, Rb, and Cs based on atom interferometer experiments presented in [Phys. Rev. A 2015, 92, 052513] but now re-analyzed with new calibrations for the…
The non-relativistic static and dynamic dipole polarizabilities of hydrogen atom experiencing a cylindrical confinement are investigated. Two methods based on B-Splines are used for the computations of the energies and wavefunctions. The…
We report measurements of the absorption strength of the cesium $6s \: ^2S_{1/2} \rightarrow 7p \: ^2P_{3/2} $ and the $6s \: ^2S_{1/2} \rightarrow 7p \: ^2P_{1/2} $ transitions at $\lambda = 456$ nm and 459 nm, respectively, in an atomic…
We develop a theoretical description of Coulomb interactions between trions (charged excitons) that define a nonlinear optical response in doped two-dimensional semiconductors. First, we formulate a microscopic theory of trion-trion…
General formulas for calculating the several leading long-range interactions among three identical atoms where two atoms are in identical $S$ states and the other atom is in a $P$ state are obtained using perturbation theory for the…
Dipolaritons are a three-way superposition of photon, a direct exciton, and an indirect exciton that are formed in coupled quantum well microcavities. As is the case with exciton-polaritons, dipolaritons have a self-interaction due to…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
We estimate polarizabilities of atoms in molecules without electron density, using a Voronoi tesselation approach instead of conventional density partitioning schemes. The resulting atomic dispersion coefficients are calculated, as well as…
We present results of the first-principles calculation of Cs dipole static polarizabilities for the Ns (N = 6 - 12), Np_j (N = 6 - 10), and Nd_j (N = 5 - 10) states using the relativistic all-order method. In our implementation of the…
Accurate representation of the molecular electrostatic potential, which is often expanded in distributed multipole moments, is crucial for an efficient evaluation of intermolecular interactions. Here we introduce a machine learning model…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
Radiative charge exchange collisions between a carbon atom C(${}^3$P) and a helium ion He+, both in their ground state, are investigated theoretically. Detailed quantum chemistry calculations are carried out to obtain potential energy…
Electric-dipole matrix elements for 6p-nd, n=5, 6, 7 transitions in cesium are calculated using a relativistic all-order method. The resulting matrix elements are used to evaluate 5d lifetimes and 6p polarizabilities. The data are compared…
We present analysis of a system of three two-level atoms interacting with each other through the dipole-dipole interaction. The interaction manifests between excited state of one of the atoms and the ground state of its nearest neighbour.…
We demonstrate a new method for the direct measurement of atomic dipole transition matrix elements based on techniques developed for quantum information purposes. The scheme consists of measuring dispersive and absorptive off-resonant…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…