Related papers: Tight-Binding Study of Boron Structures
An ab initio calculations have been carried out for examining the curvature effect of small diameter hexagonal boron nanotubes. The considered conformations of boron nanotubes are namely armchair (3,3), zigzag (5,0) and chiral (4,2), and…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
We present TerraBind, a foundation model for protein-ligand structure and binding affinity prediction that achieves 26-fold faster inference than state-of-the-art methods while improving affinity prediction accuracy by $\sim$20\%. Current…
In this paper, we propose an extended plane wave framework to make the electronic structure calculations of the twisted bilayer 2D material systems practically feasible. Based on the foundation in [Y. Zhou, H. Chen, A. Zhou, J. Comput.…
Tight-binding (TB) molecular dynamics (MD) has emerged as a powerful method for investigating the atomic-scale structure of materials --- in particular the interplay between structural and electronic properties --- bridging the gap between…
The effect of an hexagonal boron nitride (hBN) layer close aligned with twisted bilayer graphene (TBG) is studied. At sufficiently low angles between twisted bilayer graphene and hBN, $\theta_{hBN} \lesssim 2^\circ$, the graphene electronic…
We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and…
A detailed tight-binding analysis of the electron band structure of the CuO_2 plane of layered cuprates is performed within a sigma-band Hamiltonian including four orbitals - Cu3d_x^2-y^2, Cu4s, O2p_x, and O2p_y. Both the experimental and…
It is important to understand whether $\alpha$-clustering structures can leave traces in ultra-relativistic heavy ion collisions. Using the modified AMPT model, we simulate three $\alpha$ + core configurations of $^{44}$Ti in…
The recent discovery of pure boron nanotubes raises questions about their detailed atomic structure. Previous simulations predicted tubular structures with smooth or puckered surfaces. Here, we present some novel results based on ab initio…
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framework of density functional theory. The isomers studied are the…
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…
Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
We present self-energy corrected tight-binging(TB) parameters in the basis of the directed hybridised atomic orbitals constructed from first principles, for nano-diamonds as well as bulk diamond and zinc blende structures made of elements…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
A next-to-leading log calculation of the reactions $pp$ and $p\overline{p}\rightarrow W^\pm\gamma X$ is presented including a tri-boson gauge coupling from non-Standard Model contributions. Two approaches are made for comparison. The first…
$\alpha$-clustered structures in light nuclei could be studied through "snapshots" taken by relativistic heavy-ion collisions. A multiphase transport (AMPT) model is employed to simulate the initial structure of collision nuclei and the…
With the help of a tight-binding (TB) electronic-structure toy model we investigate the matching of parameters across hetero-interfaces . We demonstrate that the virtual crystal approximation, commonly employed for this purpose, may not…
The wire method is a more rapid and less costly method to measure impedances of RF components compared to methods using a beam. A setup using a single displaced wire to excite and measure transverse resonant modes in accelerating structures…