相关论文: Compound-tunable embedding potential method and it…
We present a computational scheme for extracting the energy level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, applied here to benzene on…
This paper introduces an approach for detecting differences in the first-order structures of spatial point patterns. The proposed approach leverages the kernel mean embedding in a novel way by introducing its approximate version tailored to…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
This study introduces a novel method for the deterministic fabrication of metallic nanostructures with controlled geometry and composition on suspended, single mode tapered optical nanofibers (TNFs) using a tailored Blurred Electron Beam…
We consider a semiconducting carbon nanotube (CNT) laying on a ferromagnetic insulating sub-strate with one end depassing the substrate and suspended over a metallic gate. We assume that the polarised substrate induces an exchange…
Phase-change materials (PCMs) such as Ge-Sb-Te alloys are widely used in non-volatile memory applications due to their rapid and reversible switching between amorphous and crystalline states. However, their functional properties are…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
The electronic properties of $\pi$-conjugated two-dimensional (2D) polymers near the Fermi level are determined by structural topology and chemical composition. Thus, tight-binding (TB) calculations of the corresponding fundamental network…
We compute the fraction of closed-channel molecules in trapped atomic Fermi gases, over the entire range of accessible fields and temperatures. We use a two-channel model of BCS--Bose-Einstein condensation (BEC) crossover theory at general…
Imaging modalities such as Computed Tomography (CT) and Positron Emission Tomography (PET) are key in cancer detection, inspiring Deep Neural Networks (DNN) models that merge these scans for tumor segmentation. When both CT and PET scans…
We analyze evanescent fields of laser written waveguides and show that they can be used to trap atoms close to the surface of an integrated optical atom chip. In contrast to subwavelength nanofibres it is generally not possible to create a…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
Electromagnetic characteristics of single-walled finite-length carbon nanotubes - absorption cross-section and field enhancement in the near zone - are theoretically studied in a wide frequency range from terahertz to visible. The analysis…
FeFETs hold strong potential for advancing memory and logic technologies, but their inherent randomness arising from both operational cycling and fabrication variability poses significant challenges for accurate and reliable modeling.…
A recently introduced analytical model for the nuclear density profile[1] is implemented in the Extended Thomas-Fermi (ETF) energy density functional. This allows to (i) shed a new light on the issue of the sign of surface symmetry energy…
Finding Minimum Energy Configurations (MECs) is essential in fields such as physics, chemistry, and materials science, as they represent the most stable states of the systems. In particular, identifying such MECs in multi-component alloys…
Locally noncentrosymmetric heavy-fermion compounds may produce long-sought correlated quantum phases, such as spin-triplet superconductivity with non-Abelian quasiparticles, but identifying the right candidate systems is challenging. Here,…
Trapping macromolecules in nanopits finds multifarious applications in polymer separation, filtering biomolecules etc. However, tuning the locomotion of polymers in channels of nanoscopic dimensions is greatly restricted by the comparative…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
We consider a heteronuclear fermionic mixture on the molecular side of an interspecies Feshbach resonance and discuss atom-dimer scattering properties in uniform space and in the presence of an external confining potential, restricting the…