Related papers: DiPolMol-Py: A Python package for calculations for…
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 present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $\Sigma_g$, $\Sigma_u$, and $\Pi_u$…
Ro-vibrational Stark-associated phenomena of small polyatomic molecules are modelled using extensive spectroscopic data generated as part of the ExoMol project. The external field Hamiltonian is built from the computed ro-vibrational line…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
Recent improvements in experimental techniques for preparing ultracold molecules that contain alkali atoms (e.g., Li, Na, and K) have been reported. Based on these advances in ultracold molecules, new searches for the electric dipole moment…
We report APW+${lo}$ (augmented plane wave plus local orbital) density functional theory (DFT) calculations of molecule systems using the domain specific SIRIUS multi-functional DFT package. Compared to other packages the additional APW and…
We introduce a new optical tool - a "two-dimensional optical centrifuge", capable of aligning molecules in extreme rotational states. Unlike the conventional centrifuge, which confines the molecules in the plane of their rotation, its…
SALMON (Scalable Ab-initio Light-Matter simulator for Optics and Nanoscience, http://salmon-tddft.jp) is a software package for the simulation of electron dynamics and optical properties of molecules, nanostructures, and crystalline solids…
PyCharge is a computational electrodynamics Python simulator that can calculate the electromagnetic fields and potentials generated by moving point charges and can self-consistently simulate dipoles modeled as Lorentz oscillators. To…
Fully numerical mesh solutions of 2D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of atoms and…
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…
The synergy between high-resolution rotational spectroscopy and quantum-chemical calculations is essential for exploring future detection of molecules, especially when spectroscopy parameters are not available yet. By using highly…
Motivated by ongoing measurements at JILA, we calculate the recoil-free spectra of dipolar interacting fermions, for example ultracold heteronuclear molecules, in a one-dimensional lattice of two-dimensional pancakes, spectroscopically…
Ultracold LiCs molecules in the absolute ground state X$^1\Sigma^+$, v"=0, J"=0 are formed via a single photo-association step starting from laser-cooled atoms. The selective production of v"=0, J"=2 molecules with a 50-fold higher rate is…
Spectropolarimetry, the observation of polarization and intensity as a function of wavelength, is a powerful tool in stellar astrophysics. It is particularly useful for characterizing stars and circumstellar material, and for tracing the…
Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density…
diffpy$.$morph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs of spectra and look for meaningful changes that might…
Magnetic gels are soft elastic materials consisting of magnetic particles embedded in a polymer network. Their shape and elasticity can be controlled by an external magnetic field, which gives rise to both, engineering and biomedical…
Atomic-resolution-imaging approaches for single molecules, such as coherent x-ray diffraction at free-electron lasers, require the delivery of high-density beams of identical molecules. However, even very cold beams of biomolecules…
We present a method to design a finite decay rate for excited rotational states in polar molecules. The setup is based on a hybrid system of polar molecules with atoms driven into a Rydberg state. The atoms and molecules are coupled via the…