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Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
The interaction between the electric dipole moment of a trapped molecular ion and the configuration of the confined Coulomb crystal couples the orientation of the molecule to its motion. We consider the practical feasibility of harnessing…
We suggest that it might be possible to trap the electron in a cavity of a macrocycle molecule, in the same way this trapping occurs cooperatively, by several solvent molecules, in hydroxylic liquids. Such an encapsulated electron is a…
Organic molecular crystals are appealing for next-generation optoelectronic applications, most notably due to their multiexciton generation process that can increase the efficiency of photovoltaic devices. However, a general understanding…
We measure electron localization in different materials by means of a ``localization tensor'', based on Berry phases and related quantities. We analyze its properties, and we actually compute such tensor from first principles for several…
We study the problems of covering or partitioning a polygon $P$ (possibly with holes) using a minimum number of small pieces, where a small piece is a connected sub-polygon contained in an axis-aligned unit square. For covering, we seek to…
The column density distribution of trapped OH$^-$ ions in a 22-pole ion trap is measured for different trap parameters. The density is obtained from position-dependent photodetachment rate measurements. Overall, agreement is found with the…
While the linear radiofrequency trap finds various applications in high-precision spectroscopy and quantum information, its higher-order cousin, the linear multipole trap, is almost exclusively employed in physical chemistry. Recently,…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We demonstrate light-induced localization of Coulomb-interacting particles in multi-dimensional structures. Subwavelength localization of ions within small multi-dimensional Coulomb crystals by an intracavity optical standing wave field is…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
The diffraction of atoms and molecules through tiny, sub-nanometre holes in atomically thin membranes is a promising approach for advancing atom interferometry sensing and atomic holography. However, dispersion interactions, such as the…
We present an observational and theoretical study of the ionization fraction in several massive cores located in regions that are currently forming stellar clusters. Maps of the emission from the J = 1-> O transitions of C18O, DCO+, N2H+,…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
The optical properties of clusters with metallic spherical particles embedded in an insulating matrix are studied. A theoretical approach is proposed for the calculation of the macroscopic dielectric response for a collection of spheres at…
Crystallography, the primary method for determining the three-dimensional (3D) atomic positions in crystals, has been fundamental to the development of many fields of science. However, the atomic positions obtained from crystallography…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…