Related papers: Revisiting Molecular Dissociation in Density Funct…
Quasimolecules, which consist of two differently excited atoms in a resonantly excited gas, are considered. The energy of dissociation and typical sizes of such molecules are calculated in the first order of quantum-mechanical perturbation…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…
Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
The density-functional approach to quantum electrodynamics is extending traditional density-functional theory and opens the possibility to describe electron-photon interactions in terms of effective Kohn-Sham potentials. In this work, we…
We propose a one-channel, simple model to describe the dynamics of ultracold dipolar molecules around a F\"orster resonance. Slightly above a specific electric field, a collisional shielding can take place, suppressing the molecular losses…
Detonation of a three-dimensional reactive non-isotropic molecular crystal is modeled using molecular dynamics simulations. The detonation process is initiated by an impulse, followed by the creation of a stable fast reactive shock wave.…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We observe the low-lying excitations of a molecular dimer formed by two electrons in a GaAs semiconductor quantum dot in which the number of confined electrons is tuned by optical illumination. By employing inelastic light scattering we…
In this paper we provide an extension of the model discussed in [arXiv:1504.08283] describing two singularly interacting particles on the half-line. In this model, the particles are interacting only whenever at least one particle is…
The ion-electron coupling properties for a ion impurity in an electron gas and for a two component plasma are carried out on the basis of a regularized electron-ion potential removing the short-range Coulomb divergence. This work is largely…
We study a molecular dimer model that takes higher order interaction term as well as antisymmetric term into account. We mainly focus on the theoretical quantum properties that are of interest. We numerically diagonalize the system and…
We present a simple quantum mechanical model describing excited rotational states of molecules in superfluid helium nanodroplets, as recently studied in non-adiabatic molecular alignment experiments [Cherepanov et al., Phys. Rev. A 104,…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
When particles move through a crystal or optical lattice, their motion can sometimes become frozen by strong external forces -- yet collective motion may still emerge through subtle many-body effects. In this work, we explore such…
We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously…
We investigate the behavior of the kinetic and the exchange energy densities near the nuclear cusp of atomic systems. Considering hydrogenic orbitals, we derive analytical expressions near the nucleus, for single shells, as well as in the…
A broad variety of liquids conform to density scaling: relaxation times expressed as a function of the ratio of temperature to density, the latter raised to a material constant {\gamma}. For atomic liquids interacting only through simple…
Current experimental and theoretical studies on the effect of intermolecular interactions on molecular conduction appear to be in conflict with each other. In particular, some experimental results, e.g., the observation of 2-dimensional…