Related papers: DiPolMol-Py: A Python package for calculations for…
A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid,…
A new numerical method is introduced for calculating the polarizability of an arbitrary dielectric object with position dependent complex permittivity. Three separate numerical approaches are provided to calculate the dipole moment of a…
We formulate the theory for a diatomic molecule in a spatially degenerate electronic state interacting with a non-resonant laser field and investigate its rovibrational structure in the presence of the field. We report on \textit{ab initio}…
We consider the N-body problem in a layered geometry containing cold polar molecules with dipole moments that are polarized perpendicular to the layers. A harmonic approximation is used to simplify the hamiltonian and bound state properties…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
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…
Rotational spectra of diatomic molecules measured in the high-precision experiments are analyzed. Such a spectrum is usually fitted by an 8th order polynomial in spin. In fact, from the theoretical point of view, the rotational spectrum is…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…
We have developed an all particle Fock-space relativistic coupled-cluster method for two-valence atomic systems. We then describe a scheme to employ the coupled-cluster wave function to calculate atomic properties. Based on these…
Ultracold polar molecules in multilayered systems have been experimentally realized very recently. While experiments study these systems almost exclusively through their chemical reactivity, the outlook for creating and manipulating exotic…
We establish a correspondence between the electric dipole matrix elements of a polyatomic symmetric top molecule in a state with nonzero projection of the total angular momentum on the symmetry axis of the molecule and the magnetic dipole…
We describe Rabacus, a Python package for calculating the transfer of hydrogen ionizing radiation in simplified geometries relevant to astronomy and cosmology. We present example solutions for three specific cases: 1) a semi-infinite slab…
Polarized atomic beam sources have been in operation since many years to produce either nuclear polarized atomic hydrogen or deuterium beams. In recent experiments such a source was used to polarize both isotopes independently at the same…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
Computation of electromagnetic fields due to point sources (Hertzian dipoles) in cylindrically stratified media is a classical problem for which analytical expressions of the associated tensor Green's function have been long known. However,…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
The calculation of (co)irreducible representations of energy bands at high-symmetry points (HSPs) is essential for high-throughput research on topological materials based on symmetry-indicators or topological quantum chemistry. However,…
A common technique in the study of complex quantum-mechanical systems is to reduce the number of degrees of freedom in the Hamiltonian by using quasi-degenerate perturbation theory. While the Schrieffer--Wolff transformation achieves this…