Related papers: First Principles Force Field for Metallic Tantalum
A method for the calculations of the Gilbert damping parameter $\alpha$ is presented, which based on the linear response formalism, has been implemented within the fully relativistic Korringa-Kohn-Rostoker band structure method in…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
The local structure of beta-tantalum was investigated by comparing experimental extended x-ray absorption fine structure (EXAFS) measurements with calculated spectra of proposed models. Four possible structure candidates were examined: a…
We present an overview of beyond mean field theories (BMFT) based on the generator coordinate method (GCM) and the recovery of symmetries used in nuclear physics with effective forces. After a reminder of the Hartree-Fock-Bogoliubov (HFB)…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
On the basis of the point charge model, we formulate the crystalline electronic field (CEF) Hamiltonian $H_{\rm CEF}$ in the rare-earth based quasicrystal (QC) and approximant crystal (AC) with ligand ions located at pseudo 5-fold…
Reactive force fields for molecular dynamics have enabled a wide range of studies in numerous material classes. These force fields are computationally inexpensive as compared to electronic structure calculations and allow for simulations of…
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…
We propose an energy-stable parametric finite element method (ES-PFEM) for simulating solid-state dewetting of thin films in two dimensions via a sharp-interface model, which is governed by surface diffusion and contact line (point)…
The effective field theory (EFT) turns out to be an instrument of an immense value in all aspects of modern particle physics being theory, phenomenology or experiment. In the paper I will show how to extend the systematic top down approach…
Self-consistent mean-field methods with Skyrme-type effective interactions and semiclassical approximations, such as the Thomas-Fermi approach and its extensions are particularly well-suited for describing in a thermodynamically consistent…
A new simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics (MD) simulations. Unlike previous atomic-level simulation approaches, our method does not rely on an…
We calculate the equation of state of asymmetric nuclear matter at finite temperature based on chiral effective field theory interactions to next-to-next-to-next-to-leading order. Our results assess the theoretical uncertainties from the…
We develop a unified framework connecting quantum Tsallis statistics to electronic transport in strongly interacting systems. Starting from R\'enyi and Tsallis entropies, we construct a quantum Tsallis distribution that reduces to the…
We develop a general methodology for numerical computations of electromagnetic (EM) fields and forces in matter, based on solving the macroscopic Maxwell's equations in real space and adopting the Maxwell Stress Tensor formalism. Our…
In a previous work one of the authors proposed a simple model for studying systems under pressure based on the Thomas-Fermi (TF) model of single atom. In this work we intend to extend the previous work to more general Thomas-Fermi models…
A quantum critical point is approached by applying pressure in a number of magnetic metals. The observed dependence of Tc on pressure necessarily means that the magnetic energy is coupled to the lattice. A first order phase transition…
In computational engineering, ensuring the integrity and safety of structures in fields such as aerospace and civil engineering relies on accurate stress prediction. However, analytical methods are limited to simple test cases, and…
We further develop a thermal LB model for multiphase flows. In the improved model, we propose to use the FFT scheme to calculate both the convection term and external force term. The usage of FFT scheme is detailed and analyzed. By using…
We present a quantum theory of Casimir forces between perfect electrical conductors, based on quantum electrodynamics and quantum statistical physics. This theory utilizes Kapusta's finite-temperature field theory, combined with the…