Related papers: Predicting Two-Dimensional Boron-Carbon Compounds …
This paper presents two kinds of strategies to construct structure-preserving algorithms with homogeneous Neumann boundary conditions for the sine-Gordon equation, while most existing structure-preserving algorithms are only valid for zero…
In this paper we report a theoretical study of the static dipole polarizability of two one-dimensional structures: (a) linear carbon chains C$_{n} (n=2-10)$ and (b) ladder-like planar boron chains B$_{n} (n=4-14)$. The polarizabilities of…
We elaborate a method for the creation of two- and one-dimensional (2D and 1D) self-trapped modes in binary spin-orbit (SO)-coupled Bose-Einstein condensates (BECs) with the contact repulsive interaction, whose local strength grows fast…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
We suppose that the doping of the 2D hard-core boson system away from half-filling may result in the formation of multi-center topological defect such as charge order (CO) bubble domain(s) with Bose superfluid (BS) and extra bosons both…
The global optimization of atomic clusters represents a fundamental challenge in computational chemistry and materials science due to the exponential growth of local minima with system size (i.e., the curse of dimensionality). We introduce…
Zero-order optimization has recently received significant attention for designing optimal trajectories and policies for robotic systems. However, most existing methods (e.g., MPPI, CEM, and CMA-ES) are local in nature, as they rely on…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
The dielectric tuning and loss of (Ba,Sr)TiO3:MgO bulk composites depend strongly on the connectivity and interaction among the two phases. To investigate this relationship, the polar structure and dynamics of these composites is mapped as…
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materials such as sulfides/selenides and semi-metallic graphene.…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
We present a simple yet effective method for structure prediction of two-dimensional structures. The method is based on a combination of neural networks and evolutionary techniques. It allows finding pristine 2D structures as well as…
Based on experimental data on the newly synthesized iron-based superconductors and the relevant band structure calculations, we propose a minimal two-band BCS-type Hamiltonian with the interband Hubbard interaction included. We illustrate…
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…
We extend our theory of slow magnons in a two-component Bose-Einstein condensate to the case of two spatial dimensions (2D). We provide a detailed discussion of polaronic corrections to the magnon branch of the elementary excitation…
Introduced in 2017 \cite{B1-pinnau2017consensus}, Consensus-Based Optimization (CBO) has rapidly emerged as a significant breakthrough in global optimization. This straightforward yet powerful multi-particle, zero-order optimization method…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
Bose polarons, quasi-particles composed of mobile impurities surrounded by cold Bose gas, can experience strong interactions mediated by the many-body environment and form bipolaron bound states. Here we present a detailed study of heavy…
Systematic ab initio structure prediction was applied for the first time to predict low energy surface reconstructions by employing the minima hopping method on the \alpha-boron (111) surface. Novel reconstruction geometries were identified…
Crystal structure prediction with theoretical methods is particularly challenging when unit cells with many atoms need to be considered. Here we employ a symmetry-driven structure search (SYDSS) method and combine it with density functional…