Related papers: First Principles Force Field for Metallic Tantalum
Machine learning algorithms have recently emerged as a tool to generate force fields which display accuracies approaching the ones of the ab-initio calculations they are trained on, but are much faster to compute. The enhanced computational…
Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…
Polymers are a versatile class of materials with widespread industrial applications. Advanced computational tools could revolutionize their design, but their complex, multi-scale nature poses significant modeling challenges. Conventional…
We detail our implementation of the random-phase-approximation based functional (RPAF) derived in our previous publication [Phys. Rev. B 110, 195151 (2024)] for the QUANTUM ESPRESSO (QE) package. We also make available the source files…
In this work, we propose a linear machine learning force matching approach that can directly extract pair atomic interactions from ab initio calculations in amorphous structures. The local feature representation is specifically chosen to…
The computation of thermal properties of quantum many-body systems is a central challenge in our understanding of quantum mechanics. We introduce the Quantum Finite Temperature Lanczos Method (QFTLM), which extends the finite-temperature…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Force fields developed with machine learning methods in tandem with quantum mechanics are beginning to find merit, given their (i) low cost, (ii) accuracy, and (iii) versatility. Recently, we proposed one such approach, wherein, the…
Quantum Monte Carlo (QMC) is a powerful method to calculate accurate energies and forces for molecular systems. In this work, we demonstrate how we can obtain accurate QMC forces for the fluxional ethanol molecule at room temperature by…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
Classical effective potentials are indispensable for any large-scale atomistic simulations, and the relevance of simulation results crucially depends on the quality of the potentials used. For complex alloys like quasicrystals, however,…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The effective field theory motivated relativistic mean-field (E-RMF) formalism is employed to study the equation of state (EoS) for the infinite symmetric nuclear matter at finite temperature using the recently developed forces FSUGarnet,…
We propose a mean field (MF) theory for a homogeneously driven granular gas of inelastic particles with Coulomb friction. The model contains three parameters, a normal restitution coefficient $r_n$, a maximum tangential restitution…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
A formalism for the vacancy formation energies in random alloys within the single-site mean-filed approximation, where vacancy-vacancy interaction is neglected, is outlined. It is shown that the alloy configurational entropy can…
We develop here a nonperturbative framework to study quantum chromodynamics (QCD) at finite temperatures using the thermofield dynamics (TFD) method of Umezawa. The methodology considered here is self-consistent and variational. There is a…
The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as well as ferroelectric, refractory, and…
Using density functional theory (DFT) and linear response approaches, we compute the on-site Hubbard interaction $U$ of elemental Terbium (Tb) metal in the pressure range $\sim 0-65$ GPa. The resulting first-principles $U$ values with…