Density-functional theory (DFT) predictions of materials properties are becoming ever more
widespread. With increased use comes the demand for estimates of the accuracy of DFT …

Predicting the error in density functional theory (DFT) calculations due to the choice of
exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there …

Statistical estimation of the prediction uncertainty of physical models is typically hindered by
the inadequacy of these models due to various approximations they are built upon. The …

More than a third of all exoplanets can be classified as super-Earths based on radius (1–2
R⊕) and mass (< 10 M⊕). Here we model mass-radius relations based on silicate mantle …

The modification of CeO2 properties by means of aliovalent do** is investigated within the
ab initio density functional theory framework. Lattice parameters, dopant atomic radii, bulk …

The design of next-generation alloys through the integrated computational materials
engineering (ICME) approach relies on multiscale computer simulations to provide …

Uncertainty quantification (UQ) in computational chemistry (CC) is still in its infancy. Very few
CC methods are designed to provide a confidence level on their predictions, and most users …

Quantum machine learning models have been gaining significant traction within atomistic
simulation communities. Conventionally, relative model performances are being assessed …

An analytical method for calculating the parameters of electroneutral vacancy formation and
self-diffusion of atoms in a single-component crystal is proposed. The method is based on …

Beryllium is a vital alkaline-earth metal for plasma physics, space science, and nuclear
technology. Unfortunately, its accurate phase diagram is clouded by many controversial …