Related papers: DiPolMol-Py: A Python package for calculations for…
Electrostatic hexapoles are revealed as a powerful tool in the rotational state-selection and alignment of molecules to be utilized in beam experiments on collisional and photoinitiated processes. In the paper, we report results on the…
Calculating dipole moments with high-order basis sets is generally only possible for the light molecules, such as water. A simple, yet highly effective strategy of obtaining high-order dipoles with small, computationally less expensive…
The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge…
In this study, we develop and implement a specialized coupled-cluster (CC) approach tailored for accurately describing atoms and molecules in strong magnetic fields. Using the open-source Ghent Quantum Chemistry Package (\texttt{GQCP}) in…
Coupled-cluster calculations of static electronic dipole polarizabilities for 145 organic molecules are performed to create a reference data set. The molecules are composed from carbon, hydrogen, nitrogen, oxygen, fluorine, sulfur,…
A moderately intense $450$ fs laser pulse is used to create rotational wave packets in gas phase $\rm{I_2}$ molecules. The ensuing time-dependent alignment, measured by Coulomb explosion imaging with a delayed probe pulse, exhibits the…
The package "fhi96md" is an efficient code to perform density-functional theory total-energy calculations for materials ranging from insulators to transition metals. The package employs first-principles pseudopotentials, and a plane-wave…
Because molecules can have their orientation locked when embedded into a solid rare-gas matrix, their hyperfine structure is strongly perturbed relative to the freely rotating molecule. The addition of an electric field further perturbs the…
Summary: The DynaSig-ML (Dynamical Signatures - Machine Learning) Python package allows the efficient, user-friendly exploration of 3D dynamics-function relationships in biomolecules, using datasets of experimental measures from large…
We present an object-oriented Python library for computation of properties of highly-excited Rydberg states of alkali atoms. These include single-body effects such as dipole matrix elements, excited-state lifetimes (radiative and black-body…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
We introduce the package LatticePolytopes for Macaulay2. The package provides methods for computations related to Cayley structures, local positivity and smoothness for lattice polytopes.
The majority of molecules proposed for laser cooling and trapping experiments have $\Sigma$-type ground states. Specifically, $^2\Sigma$ states have cycling transitions analogous to D1-lines in alkali-metal atoms while $^1\Sigma$ states…
PySymmPol is a Python package designed for efficient manipulation of symmetric polynomials. It provides functionalities for working with various types of symmetric polynomials, including elementary, homogeneous, monomial symmetric, (skew-)…
Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
We introduce the \prog{Mathematica} package \prog{MT} which can be used to compute, both analytically and numerically, convolutions involving harmonic polylogarithms, polynomials or generalized functions. As applications contributions to…
We report results of ab initio calculation of the spin-rotational Hamiltonian parameters including P- and P,T-odd terms for the BaF molecule. The ground state wave function of BaF molecule is found with the help of the Relativistic…
The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy levels of adiabatic Stark energy curves of linear, symmetric top…