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The Schr\"odinger equation for diatomic molecules in deSitter and anti-deSitter spaces is studied using the extended uncertainty principle formulation. The equations are solved by the Nikiforov-Uvarov method for both the Kratzer potential…
We propose and test a pair potential that is accurate at all relevant distances and simple enough for use in large-scale computer simulations. A combination of the Rydberg potential from spectroscopy and the London inverse-sixth-power…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
A system of identical particles interacting through an isotropic potential that allows for two preferred interparticle distances is numerically studied. When the parameters of the interaction potential are adequately chosen, the system…
We show that it is possible to obtain credible static anisotropic spherically symmetric matter configurations starting from known density profiles and satisfying a nonlocal equation of state. These particular types of equation of state…
A trial function is presented for the $H_2$ molecule which provides the most accurate (the lowest) Bohr-Oppenheimer ground state energy among few-parametric trial functions (with $\leq 14$ parameters). It includes the electronic correlation…
Recent probing of H2O-D2O mixtures by various means (neutron deep-inelastic scattering, Raman absorption, electrical H+/D+ conductivity) revealed an unexpected dependence of the relevant physical quantities on the isotopic composition of…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
In this paper we propose five different modifications of the hard sphere potential for the modeling a short-range repulsion and the calculation of thermodynamic and transport properties of liquid He4. We calculate the potential energy, the…
Physisorbed atoms on the surface of interstellar dust grains play a central role in solid state astrochemistry. Their surface reactivity is one source of the observed molecular complexity in space. In experimental astrophysics, the high…
We propose and investigate a technique for generating smooth two-dimensional potentials for ultra-cold atoms based on the rapid scanning of a far-detuned laser beam using a two-dimensional acousto-optical modulator (AOM). We demonstrate the…
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are…
Water is a notoriously difficult substance to model both accurately and efficiently. Here, we focus on descriptions with a single coarse-grained particle per molecule using the so-called Approximate Non-Conformal (ANC) and generalized…
Second-Harmonic Scatteringh (SHS) experiments provide a unique approach to probe non-centrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells and tissue. A central assumption made in analyzing SHS…
Although well-researched as a prototype Hamiltonian for strongly interacting quantum systems, the Bose-Hubbard model has not so far been explored as a fluid system with waterlike anomalies. In this work we show that this model supports, in…
We have developed and experimentally demonstrated an improved electrostatic deflector for the spatial separation of molecules according to their dipole-moment-to-mass ratio. The device features a very open structure that allows for…
Following a procedure recently utilized by Accioly et al. to obtain the D-dimensional interparticle potential energy for electromagnetic models in the nonrelativistic limit, and relaxing the condition assumed by the authors concerning the…
We perform a detailed comparison of the phase-space density traced by the particle distribution in Gadget simulations to the result obtained with a spherical Vlasov solver using the splitting algorithm. The systems considered are apodized…
We present a microscopic quantum analysis for rotational constants of the OCS-H$_2$ complex in helium droplets using the local two-fluid theory in conjunction with path integral Monte Carlo simulations. Rotational constants are derived from…