Related papers: Transferability of Zr-Zr interatomic potentials

We describe and test an implicit solvent all-atom potential for simulations of protein folding and aggregation. The potential is developed through studies of structural and thermodynamic properties of 17 peptides with diverse secondary…

Machine learning (ML) approaches enable large-scale atomistic simulations with near-quantum-mechanical accuracy. With the growing availability of these methods there arises a need for careful validation, particularly for physically agnostic…

ZrCo alloy is promising to substitute uranium for handling hydrogen isotope storage in thermonuclear reactor. The alloying substitution of Zr in ZrCo with Hf or Ti can enhance the ability of anti-disproportionation. In this work,…

Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…

Two machine learning-aided thermodynamic integration schemes to compute the chemical potentials of atoms and molecules have been developed and compared. One is the particle insertion method, and the other combines particle insertion with…

A machine-learned interatomic potential for Ge-rich Ge$_x$Te alloys has been developed aiming at uncovering the kinetics of phase separation and crystallization in these materials. The results are of interest for the operation of embedded…

In rare-earth permanent magnets (REPM's), trade-off's between intrinsic magnetic properties are often encountered. A recent example is SmFe$_{12}$ where excellent magnetic properties can be achieved at the sacrifice of bulk structure…

Using first principles calculations we have studied the formation energies, electron and hole affinities, and electronic levels of intrinsic point defects in zircon. The atomic structures of charged interstitials, vacancies, Frenkel pairs…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…

Over the past decades, investigations of the anomalous low-energy electronic properties of ZrTe$_5$ have reached a wide array of conclusions. An open question is the growth method's impact on the stoichiometry of ZrTe$_5$ samples,…

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…

We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…

We introduce machine-learned potentials for Ag-Pd to describe the energy of alloy configurations over a wide range of compositions. We compare two different approaches. Moment tensor potentials (MTP) are polynomial-like functions of…

Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentials for the bcc Fe, the number of the available potentials…

Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…

Molecular dynamics simulations provide a versatile framework to study interfacial heat transport, but their accuracy remains limited by the accuracy of available interatomic potentials. In the past, researchers have adopted the use of…

We evaluate the Casimir-Polder potential between two atoms in the presence of an infinite perfectly conducting plate and at nonzero temperature. In order to calculate the potential, we use a method based on equal-time spatial correlations…

The accuracy of molecular simulations is fundamentally limited by the interatomic potentials that govern atomic interactions. Traditional potential development, which relies heavily on ab initio calculations, frequently struggles to…

Ionic mobility determines the rate performance of several applications, such as batteries, fuel cells, and electrochemical sensors and is exponentially dependent on the migration barrier ($E_m$), a difficult to measure/calculate quantity.…