Related papers: Charge-optimized many-body interaction potential f…
Active plasma resonance spectroscopy (APRS) is a process-compatible plasma diagnostic method which utilizes the natural ability of plasmas to resonate on or near the electron plasma frequency. The Multipole Resonance Probe (MRP) is a…
The size-dependent phase stability of gamma-Al2O3 was studied by large-scale molecular dynamics simulations over a wide temperature range from 300 to 900 K. For the gamma-Al2O3 crystal, a bulk transformation to alpha-Al2O3 by an FCC-to-HCP…
A detailed characterization of the interaction between the most abundant molecules in air is important for the understanding of a variety of phenomena in atmospherical science. A completely {\em ab initio} global potential energy surface…
We report on investigations of the applicability of non-relativistic constituent quark models to the low-energy nucleon-nucleon (NN) interaction. The major innovations of a resulting NN potential are the use of the $^3$P$_0$ decay model and…
From the subsubleading chiral three-nucleon force [intermediate-range contributions, published in Phys. Rev. C\,87, 054007 (2013)] a density-dependent NN-interaction $V_\text{med}$ is derived in isospin-symmetric nuclear matter. Following…
We present an accurate machine learning (ML) model for atomistic simulations of carbon, constructed using the Gaussian approximation potential (GAP) methodology. The potential, named GAP-20, describes the properties of the bulk crystalline…
We implement a three-body potential to model associative bond swaps, and release it as part of the HOOMD-blue software. The use of a three-body potential to model swaps has been proven to be effective and has recently provided useful…
We investigate the on-shell approximation in the context of s-wave scattering for ultracold two-body collisions. Our analysis systematically covers spatial dimensions D=1,2,3 , with the aim of identifying the regimes in which the…
Plasma supports collective modes and particle-wave interactions that leads to complex behavior in inertial fusion energy applications. While plasma can sometimes be modeled as a charged fluid, a kinetic description is useful towards the…
A key concept underlying the specific functionalities of metasurfaces, i.e. arrays of subwavelength nanoparticles, is the use of constituent components to shape the wavefront of the light, on-demand. Metasurfaces are versatile and novel…
This paper presents a multiscale approach to evaluate perovskite solar cell performance which determines material properties at the atomistic scale with first-principles calculations, and applies them in macro-scale device models. This work…
An embedded-domain phase-field formalism is used for studying phase transformation pathways in bimetallic nanoparticles (BNPs). Competition of bulk and surface-directed spinodal decomposition processes and their interplay with capillarity…
This review aims at a critical discussion of the interplay between effective interactions derived from various many-body approaches and spectroscopic data extracted from large scale shell-model studies. To achieve this, our many-body scheme…
A multi-channel algebraic scattering (MCAS) method has been used to solve coupled sets of Lippmann-Schwinger equations for $\alpha$+nucleus systems to find spectra of the compound systems. Low energy spectra for ${}^{12}$C, ${}^{16}$O, and…
Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in the few-quintuple layer regime. We discover that the delicate…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
We have developed a fully consistent framework for calculations in the Quasiparticle Random Phase Approximation (QRPA) with $NN$ interactions from the Similarity Renormalization Group (SRG) and other unitary transformations of realistic…
One has to study multivariable scattering amplitudes to extract properties of the three-body states from the generalizations of the L\"uscher finite-volume formalism. In particular, a three-body amplitude obtained from a Lattice QCD…
We introduce an electron-photon exchange-correlation functional for quantum electrodynamical density-functional theory (QEDFT). The approach, photon MBD (pMBD), is inspired by the many-body dispersion (MBD) method for weak intermolecular…
It is shown, that fitting parameters of a $\bar{K}N$ interaction model to different sets of experimental data can lead to physical conclusions which might provide a deeper insight into the physics of this multichannel system. The available…