相关论文: Effective potentials for quasicrystals from ab-ini…

Semiclassical methods are essential in analyzing quantum mechanical systems. Although they generally produce approximate results, relatively rare potentials exist for which these methods are exact. Such intriguing potentials serve as…

For many years, quasicrystals were observed only as solid-state metallic alloys, yet current research is now actively exploring their formation in a variety of soft materials, including systems of macromolecules, nanoparticles and colloids.…

In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…

The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…

Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…

Growth and structures of crystals in the model of Al obtained in results of isothermal annealing after quick cooling to certain temperatures are studied by the method of molecular dynamics applying the known potential of EAM type. The…

We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…

We describe a quasiperiodic optical lattice, created by a physical realization of the abstract cut-and-project construction underlying all quasicrystals. The resulting potential is a generalization of the Fibonacci tiling. Calculation of…

We provide a methodology for generating interatomic potentials for use in classical molecular dynamics simulations of atomistic phenomena occurring at energy scales ranging from lattice vibrations to crystal defects to high energy…

Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…

Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…

A new method for finding electronic structure and wavefunctions of electrons in quasiperiodic potential is introduced. To obtain results it uses slightly modified Schrodinger equation in spaces of dimensionality higher than physical space.…

Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments on QCs and their approximant crystals (ACs) point to…

The central approximation made in classical molecular dynamics simulation of materials is the interatomic potential used to calculate the forces on the atoms. Great effort and ingenuity is required to construct viable functional forms and…

Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…

Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…

Quasicrystals are long-range ordered, yet not periodic, and thereby present a fascinating challenge for condensed matter physics, as one cannot resort to the usual toolbox based on Bloch's theorem. Here, we present a numerical method for…

One may predict a quasicrystal structure starting from electrons and quantum mechanics, as approximated by interatomic pair potentials calibrated with ab-initio total-energy calculations, combined with the experimentally known composition…

Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…

Non-empirical effective contact pairing forces to be used in self-consistent mean-field calculations are presented. These pairing forces, constructed so as to reproduce exactly any given microscopic pairing gaps in infinite homogeneous…