Related papers: DiPolMol-Py: A Python package for calculations for…
Single magnetic molecules may be the smallest functional magnets. An electric-field controllable spin state of magnetic molecules is of fundamental importance for applications while its realization remains challenging. To date the observed…
Boron subphthalocyanine chloride is an electron donor material used in small molecule organic photovoltaics with an unusually large molecular dipole moment. Using first-principles calculations, we investigate enhancing the electronic and…
The pure rotational spectrum of YbOH has been recorded and analyzed to produce fine and magnetic hyperfine parameters for the $\tilde{X}^2\Sigma^+$(0,0,0) state. These parameters are compared with those determined from the optical study…
A strong inhomogeneous static electric field is used to spatially disperse a supersonic beam of polar molecules, according to their quantum state. We show that the molecules residing in the lowest-lying rotational states can be selected and…
We have measured the Stark shift of the $A^2\Pi_{1/2} - X^2\Sigma^+$ transition in YbF. We use a molecular beam triple resonance method, with two laser transitions acting as pump and probe, assisted by an rf transition that tags a single…
Hyperfine structure of the ground rotational level of the metastable $^3\Delta_1$ electronic state of $^{180}$HfF$^+$ ion is calculated at presence of variable external electric and magnetic fields. Calculations are required for analysis of…
We propose and computationally study a method for simultaneously orienting the angular momentum of asymmetric top molecules along: 1) a laboratory-fixed direction; 2) the molecular intermediate moment of inertia axis; 3) the laser field…
We give explicit formulae for the generators of H^2(Hol(\Sigma_r,{\cal F}_{\lambda}(\Sigma_r)) in terms of affine and projective connections. This is done using the cocycles of V. Ovsienko and C. Roger for the case of the circle and…
We computationally demonstrate a new method for coherently controlling the rotation-axis direction in asymmetric top molecules with an optical centrifuge. Appropriately chosen electric-field strengths and the centrifuge's acceleration rate…
We calculate ground-state energies and densities of a helium atom confined in an impenetrable spherical box within density functional theory. These calculations are performed by variationally solving Kohn-Sham equation with the ground-state…
Ordinary Differential Equations (ODE) are used throughout science where the capture of rates of change in states is sought. While both pieces of commercial and open software exist to study such systems, their efficient and accurate usage…
The ability to design and control the spin and charge order of low dimensional materials on the molecular scale offers an intriguing pathway towards the miniaturization of spintronic technology towards the nanometer scale. In this work, we…
Molecules are the building blocks of matter and their control is key to the investigation of new quantum phases, where rich degrees of freedom can be used to encode information and strong interactions can be precisely tuned. Inelastic…
The strengths and short-comings of the point-dipole model for polar fluids of spherical molecules are illustrated by considering the physically more relevant case of extended dipoles formed by two opposite charges $\pm q$ separated by a…
Heteronuclear alkali-metal dimers represent the class of molecules of choice for creating samples of ultracold molecules exhibiting an intrinsic large permanent electric dipole moment. Among them, the KCs molecule, with a permanent dipole…
Applied magnetic fields can couple to atomic displacements via generalized Lorentz forces, which are commonly expressed as gyromagnetic $g$ factors. We develop an efficient first-principles methodology based on density-functional…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…
The rotational and hyperfine spectrum of the $X^1\Sigma^+ \rightarrow B^3\Pi_1$ transition in TlF molecules was measured using laser-induced fluorescence from both a thermal and a cryogenic molecular beam. Rotational and hyperfine constants…
We perform 2.5D axisymmetric simulations of the pulsar magnetosphere (aligned dipole rotator) using the charge conservative, relativistic, electromagnetic particle in cell code PICsar. Particle in cell codes are a powerful tool to use for…
The random-phase-approximation (RPA) method with separable residual forces (SRPA) is proposed for the description of multipole electric oscillations of valence electrons in deformed alkali metal clusters. Both the deformed mean field and…