相关论文: Designing ABO3 crystal structure with Lennard-Jone…
Modeling inorganic glasses requires an accurate representation of interatomic interactions, large system sizes to allow for intermediate-range structural order, and slow quenching rates to eliminate kinetically trapped structural motifs.…
We propose an experimentally relevant scheme to create stable solitons in a three-dimensional Bose-Einstein condensate confined by a one-dimensional optical lattice, using temporal modulation of the scattering length (through ac magnetic…
Colloidal particles dispersed in a liquid crystal lead to distortions of the director field. The distortions are responsible for long-range effective colloidal interactions whose asymptotic behaviour is well understood. The short distance…
We calculate the density of states of a binary Lennard-Jones glass using a recently proposed Monte Carlo algorithm. Unlike traditional molecular simulation approaches, the algorithm samples distinct configurations according to…
An investigation to optimize the application of the third-generation charge optimized many-body (COMB3) interatomic potential and associated input parameters was carried out through the study of solid-liquid interactions in classical…
We present an in-depth study of electronic transport in atomic-sized gold contacts using Break-Junction (BJ) techniques under cryogenic and ambient conditions. Our experimental results, supported by classical molecular dynamics (CMD)…
We realize Lobachevsky geometry in a simulation lab, by producing a carbon-based mechanically stable molecular structure, arranged in the shape of a Beltrami pseudosphere. We find that this structure: i) corresponds to a non-Euclidean…
A lattice-Boltzmann (LB) scheme, based on the Bhatnagar-Gross-Krook (BGK) collision rules is developed for a phase-field model of alloy solidification in order to simulate the growth of dendrites. The solidification of a binary alloy is…
The bandstructure was calculated by the full-potential linearized augmented plane wave method. The result reveals two important insights to the novel second harmonic generation (SHG) of alpha-phase lithium iodate ($\alpha-LiIO_{3}$)…
Lithographically fabricated circuit patterns can provide magnetic guides and microtraps for cold neutral atoms. By combining several such structures on the same ceramic substrate, we have realized the first ``atom chips'' that permit…
Solitons in liquid crystals are spatially localised stable configuration of the liquid crystal orientational order parameter that exhibit emergent particle-like properties such as mutual interaction, translational motion and reconfigurable…
Heterostructures of transition metal oxides (TMO) perovskites represent an ideal platform to explore exotic phenomena involving the complex interplay between the spin, charge, orbital and lattice degrees of freedom available in these…
We theoretically demonstrate that the desired $p_{x,y}$-orbital honeycomb electron lattice can be readily realized by arranging CO molecules into a hexagonal lattice on Cu(111) surface with scanning tunneling microscopy (STM). The…
We derive a formulation of molecular dynamics that generates only symmetric configurations. We implement it for all 2D planar and 3D space groups. An atlas of 2D Lennard-Jones crystals under all planar groups is created with symmetric…
Conventional wisdom presumes that low-coordinated crystal ground states require directional interactions. Using our recently introduced optimization procedure to achieve self-assembly of targeted structures (Phys. Rev. Lett. 95, 228301…
The possibility of creating crystal bilayers twisted with respect to each other has led to the discovery of a wide range of novel electron correlated phenomena whose full understanding is still under debate. Here we propose and analyze a…
A novel Genetic Algorithm is described that is suitable for determining the global minimum energy configurations of crystal structures and which can also be used as a polymorph search technique. This algorithm requires no prior assumptions…
We propose a systematic method to construct crystal-based molecular structures often needed as input for computational chemistry studies. These structures include crystal ``slabs" with periodic boundary conditions (PBCs) and non-periodic…
Here, we present an EfficientNet-B0-based model to directly predict multiple properties of lithium manganese nickel oxides (LMNO) using their crystal structure images. The model is supposed to predict the energy above the convex hull,…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…