Related papers: Use of the complete basis set limit for computing …
Together with experimental data, theoretically predicted dipole moments represent a valuable tool for different branches in the chemical and physical sciences. With the diversity of levels of theory and basis sets available, a reliable…
A HD-like isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a…
Finite-range numerical atomic orbitals are the basis functions of choice for several first principles methods, due to their flexibility and scalability. Generating and testing such basis sets, however, remains a significant challenge for…
Infinitesimal electric and magnetic dipoles are widely used as an equivalent radiating source model. In this paper, an improved method for dipole extraction from magnitude-only electromagnetic-field data based on genetic algorithm and…
The obtention of ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we systematically investigate the ground…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory (WFT). This approach allows one to accelerate the basis-set…
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…
A new method for data-driven interpolatory model reduction is presented in this paper. Using the so-called data informativity perspective, we define a framework that enables the computation of moments at given (possibly complex)…
Dipole moments are a simple, global measure of the accuracy of the electron density of a polar molecule. Dipole moments also affect the interactions of a molecule with other molecules as well as electric fields. To directly assess the…
The large moment method can be used to compute a large number of moments of physical quantities that are described by coupled systems of linear differential equations. Besides these systems the algorithm requires a certain number of initial…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
The multipole expansion is a key tool in the study of light-matter interactions. All the information about the radiation of and coupling to electromagnetic fields of a given charge-density distribution is condensed into few numbers: The…
Transition intensities for small molecules such as water and CO$_2$ can now be computed with such high accuracy that they are being used to systematically replace measurements in standard databases. These calculations use high accuracy ab…
We present a simple interpolation formula using dimensional limits $D=1$ and $D=\infty$ to obtain the $D=3$ ground-state energies of atoms and molecules. For atoms, these limits are linked by first-order perturbation terms of…
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…
The electric dipole moment of the electron (eEDM) can be measured with high precision using heavy polar molecules. In this paper, we report on a series of new techniques that have improved the statistical sensitivity of the YbF eEDM…
Electric dipole moments are extremely sensitive probes for additional sources of CP violation in new physics models. The multi-scale problem of relating the high-precision measurements with neutrons, atoms and molecules to fundamental…