Related papers: Self-learning analytical interatomic potential des…
Based on ab initio calculations, a Finnis-Sinclair-type interatomic potential for W-W interactions has been developed. The modified potential is able to reproduce the correct formation energies of self-interstitial atom defects in tungsten,…
Autonomous science platforms which make decisions on the fly are fundamentally changing the outlook for materials development. AI-driven schemes can effectively reduce the total number of iterations needed to arrive at the best…
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and…
Understanding electrochemical interfaces at a microscopic level is essential for elucidating important electrochemical processes in electrocatalysis, batteries and corrosion. While \textit{ab initio} simulations have provided valuable…
The scaling property of the thermodynamic free energy ($\Phi$) of a system at global equilibrium has been examined using a real-time method known as the virial theorem. We demonstrate these scaling properties through a derived relation…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
The (001)SrTiO3 crystal surface can be engineered to display a self-organized pattern of well-separated and nearly pure single-terminated SrO and TiO2 regions by high temperature annealing in oxidizing atmosphere. By using surface sensitive…
Experiments at extreme strain rates and temperatures are critical for characterizing materials in high-speed applications. In this study, we develop a laser-driven particle impact platform capable of accelerating microparticles to…
Nanostructured topological insulators (TIs) have the potential to impact a wide array of condensed matter physics topics, ranging from Majorana physics to spintronics. However, the most common TI materials, the Bi$_2$Se$_3$ family, are…
A vanishing dielectric function is required for longitudinal plasmonic or polaronic modes in a polarizable uniform medium and, in general, heralds the presence of singular charge fluctuations. It is also known that a vanishing dielectric…
An interatomic potential (termed EAM-21) has been developed with the embedded atomic method (EAM) for CrFeMnNi quaternary HEAs. This potential is based on a previously developed potential for CrFeNi ternary alloys. The parameters to develop…
A new, maximum proton energy, $e$, scaling law with the laser pulse energy, $E_L$ has been derived from the results of 3D particle-in-cell (PIC) simulations. Utilizing numerical modelling, protons are accelerated during interactions of the…
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…
We calculate the explicit expression of the effective potential in a $\lambda\phi^4$ theory at finite temperature in a static universe for arbitrary spacetime dimensions (2\leq D < 5). To study the combined effects of the temperature and…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
We investigate the applicability of finite temperature random phase approximation (RPA) using a solvable Lipkin model. We show that the finite temperature RPA reproduces reasonably well the temperature dependence of total strength, both for…
Tin (Sn) plays a crucial role in studying the dynamic mechanical responses of ductile metals under shock loading. Atomistic simulations serves to unveil the nano-scale mechanisms for critical behaviors of dynamic responses. However,…
The pair-interactions U_{ij}(r) determine the thermodynamics and linear transport properties of matter via the pair-distribution functions (PDFs), i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly used to predict…
Although the generic mechanism behind high-temperature superconductivity remains notoriously elusive, a set of favorable conditions for its occurrence in a given material has emerged: (i) the electronic structure should have a very high…
How can one design complex systems capable of learning for a given functionality? In the context of ultrafast laser-surface interaction, we unravel the nature of learning schemes tied to the emergence of complexity in dissipative…