相关论文: Screened empirical bond-order potentials for Si-C
We describe the parameterization of a tungsten-hydrogen empirical potential designed for use with large-scale molecular dynamics simulations of highly irradiated tungsten containing hydrogen isotope atoms, and report test results.…
We identify the restricted class of attainable effective deformations in a model of reinforced composites with parallel, long, and fully rigid fibers embedded in an elastic body. In mathematical terms, we characterize the weak limits of…
A mapping is obtained relating radial screened Coulomb systems with low screening parameters to radial anharmonic oscillators in N-dimensional space. Using the formalism of supersymmetric quantum mechanics, it is shown that exact solutions…
A beautiful and intriguing relationship has recently been proposed to express the critical screening lengths associated with the apparition of new bound states for the two-dimensional statically screened Coulomb potential. Semiclassical…
Inverting scattering experiments to obtain effective interparticle interactions is generally a poorly conditioned problem. L. Reatto (Phil. Mag. A 58, 37 (1986)) showed that for atomic liquids close to the triple point, inversions are hard…
The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within…
Orbital degeneracy of the electronic conduction band edge in silicon is a potential roadblock to the storage and manipulation of quantum information involving the electronic spin degree of freedom in this host material. This difficulty may…
Models with fewer parameters are often easier to interpret and more robust. Parsimony can be achieved through optimizing objectives like the AIC or BIC, which are functions of the the number of free parameters in the model. Optimizing this…
Dynamical screening of the Coulomb interactions in correlated electron systems results in a low-energy effective problem with a dynamical Hubbard interaction U(omega). We propose a Green's function ansatz for the Anderson impurity problem…
Local-spin-density functional calculations may be affected by severe errors when applied to the study of magnetic and strongly-correlated materials. Some of these faults can be traced back to the presence of the spurious self-interaction in…
The numerical calculation of optical properties (extinction, absorption, scattering and polarisation efficiencies) is often time-consuming for non-spherical and inhomogeneous particles. Where possible analytical methods are therefore to be…
While particle trajectories encode information on their governing potentials, potentials can be challenging to robustly extract from trajectories. Measurement errors may corrupt a particle's position, and sparse sampling of the potential…
A compact analytical form is derived via an integration approach for the interaction between a sphere and a thin rod of both finite and infinite lengths, with each object treated as a continuous medium of materials points interacting by the…
We present a computational approach for exciton calculations in two-dimensional (2D) materials within the Bethe-Salpeter equation (BSE) framework, employing an atomistic description with point-like orbitals. Unlike widespread efficient…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Liquid crystals consisting of biaxial particles can exhibit a much richer phase behavior than their uniaxial counterparts. Usually, one has to rely on simulation results to understand the phase diagram of these systems, since very few…
The study of superconductivity with unconventional order is complicated in condensed matter systems by their extensive complexity. Optical lattices with their exceptional precision and control allow one to emulate superfluidity avoiding…
Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…
This is the second article in a series where we succeed in enlarging the class of solvable problems in one and three dimensions. We do that by working in a complete square integrable basis that carries a tridiagonal matrix representation of…
We explore the ground-state properties of bosons with dipole-dipole interactions in a one-dimensional optical lattice. Remarkably, a crystallization process happens for strong dipolar interactions. Herein, we provide a detailed…