相关论文: Development of interatomic potential appropriate f…
We investigate within a self-consistent theory the molecular instabilities arising in the normal state of a homogeneous degenerate Fermi gas, covering the whole BEC-BCS crossover. These are the standard instability for molecular formation,…
Superconductivity (SC) occurring at low densities of mobile electrons is still a mystery since the standard theories do not apply in this regime. We address this problem by using a microscopic model for ferroelectric (FE) modes, which…
Electronic, magnetic, and transport properties of the antiferromagnetic (AFM) CuMnAs alloy with tetragonal structure, promising for the AFM spintronics, are studied from first principles using the Vienna ab-initio simulation package. We…
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
Distributed point charge models (DCM) and their minimal variants (MDCM) have been integrated with tools widely used for condensed-phase simulations, including a virial-based barostat and a slow-growth algorithm for thermodynamic…
The electric dipole moment (EDM) of elementary particles, arising from flavor-diagonal $CP$ violation, serves as a powerful probe for new physics beyond the Standard Model and holds the potential to provide novel insights in unraveling the…
Non-equilibrium molecular dynamics (NEMD) techniques are widely used for investigating lattice thermal conductivity. Recently, machine learning force fields (MLFFs) have emerged as a promising approach to enhance the precision in NEMD…
On the basis of the pseudopotential plane-wave(PP-PW) method in combination with the local-density-functional theory(LDFT), complete stress-strain curves for the uniaxial loading and uniaxial deformation along the [001] and [111]…
We study numerically the energetics and atomic mechanisms of misfit dislocation nucleation and stress relaxation in a two-dimensional atomistic model of strained epitaxial layers on a substrate with lattice misfit. Relaxation processes from…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
Recent advancements in neutral atom platforms have enabled exploration of early fault-tolerant (FT) architectures for applications with quantum advantage, such as quantum dynamics simulations. An efficient fault-tolerant architecture has…
The development of patch test consistent quasicontinuum energies for multi-dimensional crystalline solids modeled by many-body potentials remains a challenge. The original quasicontinuum energy (QCE) has been implemented for many-body…
Using fully minimized fundamental measure functionals, we investigate free energies, vacancy concentrations and density distributions for bcc, fcc and hcp hard-sphere crystals. Results are complemented by an approach due to Stillinger which…
Inferring electric potentials from electron phase space density measurements in the lunar wake is complicated by two challenges: the asymmetry between the sunward and anti-sunward sides of the wake driven by the solar wind strahl, and the…
Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation detection, but their application is limited by the high cost of detector-grade materials. High crystal costs primarily result from property non-uniformity that causes…
We model sympathetic cooling of ground-state CaF molecules by ultracold Li and Rb atoms. The molecules are moving in a microwave trap, while the atoms are trapped magnetically. We calculate the differential elastic cross sections for CaF-Li…
We present a study of the acceleration efficiency of suprathermal electrons at collisionless shock waves driven by interplanetary coronal mass ejections (ICMEs), with the data analysis from both the spacecraft observations and test-particle…
We have calculated the ground state electronic structure of He under pressure from 0 to 1500 GPa using both all-electron full-potential and pseudopotential methods based on the density functional theory (DFT). We find that throughout this…
The Flavor Changing Neutral Current decays(FCNC) is forbidden at tree level in the Standard Model (SM) and could only contribute through loops. Any direct observation beyond SM expectations could be a good probe of physics beyond SM. BESIII…