Related papers: Consistent Anisotropic Repulsions for Simple Molec…
For the description of an H2 molecule an effective one-electron model potential is proposed which is fully determined by the exact ionization potential of the H2 molecule. In order to test the model potential and examine its properties it…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We show theoretically that ultracold hydrogen atoms have very favorable properties for sympathetic cooling of molecules to microkelvin temperatures. We calculate the potential energy surfaces for spin-polarized interactions of H atoms with…
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do not mimic the Coulomb singularity, much of the spectrum is…
We investigate the steady state properties of an active fluid modeled as an assembly of soft repulsive spheres subjected to Gaussian colored noise. Such a noise captures one of the salient aspects of active particles, namely the persistence…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
The Pauli-Hamiltonian of a molecule with fixed nuclei in a strong constant magnetic field is asymptotic, in norm-resolvent sense, to an effective Hamiltonian which has the form of a multi-particle Schr\"odinger operator with interactions…
We show that the energy levels predicted by a 1/N-expansion method for an N-dimensional Hydrogen atom in a spherical potential are always lower than the exact energy levels but monotonically converge towards their exact eigenstates for…
It is shown that low Reynolds number fluid flows can cause suspended particles to respond as though they were in an equilibrium system with an effective potential. This general result follows naturally from the fact that different methods…
Quantum nuclear zero-point motions in solid H$_2$ and D$_2$ under pressure are investigated at 80 K up to 160 GPa by first-principles path-integral molecular dynamics calculations. Molecular orientations are well-defined in phase II of…
In this work, based on the cluster expansion of the energy functional, we have extracted a formalism for calculation of the thermodynamic properties of fluids with non-spherical molecules. The salient feature of the extracted formalism is…
The fluid models mentioned in the title are studied in a modified approach, based on two formulas for the mass function. All characteristics of the fluid are expressed through a master potential, satisfying an ordinary second order…
Isotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dynamics of matter. Yet, the impact of nuclear quantum effects…
We derive the quantum potential directly from the material derivative of the osmotic velocity and formulate a two-fluid model that reproduces the Madelung equations. Interactions between the fluids are included but remain secondary. The…
The solvation of charged, nanometer-sized spherical solutes in water, and the effective, solvent-induced force between two such solutes are investigated by constant temperature and pressure Molecular Dynamics simulations of model solutes…
The coefficients of interatomic potential of simple form Exp-6 for neon are obtained. Repulsive part is calculated ab-initio in the Hartree-Fock approximation using the basis of atomic orbitals orthogonalized exactly on different lattice…
Stable fluid and solid particle phases are essential to the simulation of continuum fluids and solids using Smooth Particle Applied Mechanics. We show that density-dependent potentials, such as Phi=(1/2)Sum (rho-rho_0)^2, along with their…
We consider static neutron stars within the framework of $R^2$ gravity. The neutron fluid is described by three different types of realistic equations of state (soft, moderately stiff, and stiff). Using the observational data on the neutron…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…