Related papers: A many-body interatomic potential for ionic system…
In this work, we present a general form for the electron-ion diffractive potential derived from the quantum pair density matrix and fit to the improved Kelbg potential for atomic numbers up to $Z = 54$. We apply classical molecular dynamics…
We study the effect of the so-called ion potential or non-kinetic energies of bombarding ions during ionized physical vapor deposition of Cu using molecular dynamics simulations. In particular we focus on low energy HiPIMS deposition, in…
Molecular dynamics simulations and integral equation calculations of a simple equimolar mixture of diatomic molecules and monomers interacting via attractive and repulsive short-range potentials show the existence of pattern formation…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
The presence of strong interactions in a many-body quantum system can lead to a variety of exotic effects. Here we show that even in a comparatively simple setup consisting of a charged impurity in a weakly interacting bosonic medium the…
The potential energy problem in an electrostatically bound two-body system is studied in the framework of a recently proposed impact model of the electrostatic force and in analogy to the potential energy in a gravitationally bound system.…
The importance of many-body dispersion effects in layered materials subjected to high external loads is evaluated. State-of-the-art many-body dispersion density functional theory calculations performed for graphite, hexagonal boron nitride,…
We develop a series of resonant short-range two-boson potentials reproducing the same two-body low-energy observables and apply them in three- and four-body calculations. We demonstrate that the universal behavior predicted by effective…
For warm or hot and dense plasma, ionization potential depression plays a crucial role in determining the ionization balance and understanding the resulting microscopic plasma properties. However, the applicability of the widely used IPD…
We investigate structural and thermodynamic properties of aqueous dispersions of ionic microgels -- soft colloidal gel particles that exhibit unusual phase behavior. Starting from a coarse-grained model of microgel macroions as charged…
We present a general method based on nonlinear response theory to obtain effective interactions between ions in an electron gas which can also be applied to other systems where an adiabatic separation of time-scales is possible. Nonlinear…
Particle-particle correlation functions in ionic systems control many of their macroscopic properties. In this work, we use stochastic density functional theory to compute these correlations, and then we analyze their long-range behavior.…
Within the frame of macroscopic quantum electrodynamics in causal media, the van der Waals interaction between an atomic system and an arbitrary arrangement of dispersing and absorbing dielectric bodies including metals is studied. It is…
Medium-energy ion irradiation is a promising technique for inducing magnetism in materials with partially filled d or f electron bands. This approach enables precise control over the density and spatial distribution of irradiation-induced…
We propose a simple linear scaling expression in reciprocal space for evaluating the ion--electron potential of crystalline solids. The expression replaces the long-range ion--electron potential with an equivalent localized charge…
In this work we explore the performance of a recently derived many-body effective energy theory for the calculation of photoemission spectra in the regime of strong electron correlation. We apply the theory to paramagnetic MnO, FeO, CoO,…
We use a combinatorial approach to obtain exact expressions for the many-body density of states of fermionic and bosonic gases with equally spaced single-particle spectra. We identify a mapping that reveals a remarkable property, namely,…
A quantum theory of feedback of bosonic many-atom systems is formulated. The feedback-induced many-atom correlations are treated by use of a parameterized correlation function, for which closed equations of motion are derived. Therefrom the…
We develop a variational approach at finite temperature that incorporates many-body correlation self-consistently. The grand potential is constructed in terms of Green's function expressed by the variational parameters. We apply this…