Related papers: Interatomic potentials for atomistic simulations o…
We report the first experimental realization of ultracold atoms confined in a time-averaged, adiabatic potential (TAAP). This novel trapping technique involves using a slowly oscillating ($\sim$ kHz) bias field to time-average the…
We report results from an efficient, robust, ab-initio method for self-consistent calculations of electronic and structural properties of Ge. Our non-relativistic calculations employed a generalized gradient approximation (GGA) potential…
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter…
We demonstrate a novel class of trapping potentials, time-averaged adiabatic potentials (TAAP) which allows the generation of a large variety of traps and waveguides for ultracold atoms. Multiple traps can be coupled through controllable…
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…
By fitting to a database of ab-initio forces and energies, we can extract pair potentials for alloys, with a simple six-parameter analytic form including Friedel oscillations, which give a remarkably faithful account of many complex…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
We develop an electronic-temperature dependent interatomic potential $\Phi (T_\text{e})$ for unexcited and laser-excited silicon. The potential is designed to reproduce ab initio molecular dynamics simulations by requiring force- and energy…
In this work, an implicit scheme for particle-in-cell/Fourier electromagnetic simulations is developed and applied to studies of Alfv\'en waves in one dimension and three-dimensional tokamak plasmas. An analytical treatment is introduced to…
In this paper we present the parameterization of a new interionic potential for stoichiometric, reduced and doped CeO$_2$. We use a dipole-polarizable potential (DIPPIM) and optimize its parameters by fitting them to a series of DFT…
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…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical spaces at a fraction of the cost of quantum-mechanical…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We analyze a system of two colliding ultracold atoms under strong harmonic confinement from the viewpoint of quantum defect theory and formulate a generalized self-consistent method for determining the allowed energies. We also present two…
We experimentally demonstrate the Talbot effect resulting from the repeated self-reconstruction of a spatially intensity-modulated probe field under the Fresnel near-field regime. By launching the probe beam into an optically induced atomic…
Machine-learned potential-driven molecular dynamics (MLMD) simulations are of great value in guiding the design and optimization of memory devices. Amorphous indium-tin-oxide (ITO) is widely used as transparent conducting oxide for…
Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and…