Related papers: First-principles modeling of three-body interactio…
We present a first-principles computational study of solid 4He at T=0K and pressures up to 160GPa. Our computational strategy consists in using van der Waals density functional theory (DFT-vdW) to describe the electronic degrees of freedom…
The non-additive three-body interaction potential for helium was computed using the coupled-cluster theory and the full configuration interaction method. The obtained potential comprises an improved nonrelativistic Born--Oppenheimer energy…
The effect of three-body interatomic contributions in the equation of state of 4He are investigated. A recent two-body potential together with the Cohen and Murrell (Chem. Phys. Lett. 260, 371 (1996)) three-body potential are applied to…
We present a mathematically rigorous method suitable for solving three-body bound state and scattering problems when the inter-particle interaction is of a hard-core nature. The proposed method is a variant of the Boundary Condition Model…
The high-momentum dynamic structure function of liquid 3He-4He mixtures has been studied introducing final state effects. Corrections to the impulse approximation have been included using a generalized Gersch-Rodriguez theory that properly…
The interactions between atoms and molecules may be described by a potential energy function of the nuclear coordinates. Non-bonded interactions are dominated by repulsive forces at short range and attractive dispersion forces at long…
Simple models for spherical particles with a soft shell have been shown to self-assemble into numerous crystal phases and even quasicrystals. However, most of these models rely on a simple pairwise interaction, which is usually a valid…
Our recent study suggested that a fully classical mechanical approximation of the two-fluid model of superfluid helium-4 based on smoothed-particle hydrodynamics (SPH) is equivalent to solving a many-body quantum mechanical equation under…
We have determined an atom-surface interaction potential for the He$-$Bi$_2$Te$_3$(111) system by analysing ultrahigh resolution measurements of selective adsorption resonances. The experimental measurements were obtained using $^3$He…
We present first-principles theoretical determination of the three-body polarizability and the third dielectric virial coefficient of helium. Coupled-cluster theory and the full configuration interaction procedure were used to perform…
We consider the system of three ${}^4$He atoms to assess whether a pure van der Waals potential can be used as a starting point for an effective field theory to describe three-body processes in ultracold atomic systems. Using a long-range…
This article presents a new force model for performing quantitative simulations of dense granular materials. Interactions between multiple contacts (MC) on the same grain are explicitly taken into account. Our readily applicable method…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
A multi-component formalism is developed to describe three-body systems with nonstatic pairwise interactions and non-nucleonic degrees of freedom. The dressed-bag model for $NN$ interaction based on the formation of an intermediate…
We present variational calculations of the one-body density matrices and momentum distributions for ^3He-^4He mixtures in the zero temperature limit, in the framework of the correlated basis functions theory. The ground-state wave function…
The compressibility of solid helium (3He and 4He) in the hcp and fcc phases has been studied by path-integral Monte Carlo. Simulations were carried out in both canonical (NVT) and isothermal-isobaric (NPT) ensembles at temperatures between…
The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However,…
A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on comparing the third virial…
Bi2Se3 and Bi2Te3 are layered compounds of technological importance, being excellent thermoelectric materials as well as topological insulators. We report density functional theory calculations of the atomic, electronic and thermoelectric…
A final-state-effects formalism suitable to analyze the high-momentum response of Fermi liquids is presented and used to study the dynamic structure function of liquid $^3$He. The theory, developed as a natural extension of the…