Related papers: Development of interatomic potential appropriate f…
We characterize, by means of large-scale fermion quantum Monte Carlo simulations, metallic and deconfined quantum phase transitions in a bilayer honeycomb model in terms of their quantum critical and finite-temperature properties.The model…
The development of operational scenarios without large Type-I ELMs is of utmost importance for the stable operation and longevity of future tokamaks. The EUROfusion tokamak exploitation program has therefore made the understanding of…
Large scale atomistic simulations with suitable interatomic potentials are widely employed by scientists or engineers of different areas. Quick generation of high-quality interatomic potentials is of urgent need under present circumstances,…
Modelling fracture behavior of the shape memory alloy (SMA) that interacts with martensitic transformation and the associated elastocaloric effect (eCE) still remains challenging. Herein, a thermo-mechanically coupled phase-filed fracture…
Computational modelling offers a cost-effective and time-efficient alternative to experimental studies in biomedical engineering. In cardiac electro-mechanics, finite element method (FEM)-based simulations provide valuable insights into…
The relationship between antiferromagnetic (AFM) spin fluctuations (SF), nematic fluctuations, and superconductivity (SC) has been central to understanding the pairing mechanism in iron-based superconductors (IBSCs). Iron chalcogenides,…
The rare semi-leptonic decays $B\to K^\ast \ell^+\ell^-$, with $\ell=e, \mu$, are highly sensitive to new physics (NP) due to their suppression in the Standard Model (SM). Current LHCb measurements in the muon channel exhibit a significant…
Recent applications of Quantum Monte Carlo (QMC) technique to Fe-based superconductors opened a way to directly verify the applicability of the itinerant scenario for these systems. Fe-based superconductors undergo various instabilities…
Deconfined quantum critical points (DQCP) have attracted lots of attentions in the past decades, but were mainly restricted to incompressible phases. On the other hand, various experimental puzzles call for new theory of unconventional…
Molecular mechanics (MM) potentials have long been a workhorse of computational chemistry. Leveraging accuracy and speed, these functional forms find use in a wide variety of applications in biomolecular modeling and drug discovery, from…
The Effective Acceleration Model (EAM) predicts the Time-of-Arrival (ToA) of the Coronal Mass Ejection (CME) driven shock and the average speed within the sheath at 1 AU. The model is based on the assumption that the ambient solar wind…
Parametrizing energy functions for ionic systems can be challenging. Here, the total energy function for an eutectic system consisting of water, SCN$^-$, K$^+$ and acetamide is improved vis-a-vis experimentally measured properties. Given…
The rise of machine learning has greatly influenced the field of computational chemistry, and that of atomistic molecular dynamics simulations in particular. One of its most exciting prospects is the development of accurate,…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
In a recent contribution to this journal, it was shown that the transition temperatures of optimal high-Tc compounds obey the algebraic relation, Tc0 = kB-1{\beta}/\ell{\zeta}, where \ell is related to the mean spacing between interacting…
Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic…
Numerical simulation is used to characterise double potential step chronoamperometry at a microband electrode for a simple redox process A + e- goes to B, under conditions of full support such that diffusion is the only active form of mass…
To enable accurate molecular dynamics simulations of iron-chromium alloys with surfaces, we develop, based on density-functional-theory (DFT) calculations, a new interatomic Fe-Cr potential in the Tersoff formalism. Contrary to previous…