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Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
The discovery and optimization of high-energy materials (HEMs) are constrained by the prohibitive computational expense and prolonged development cycles inherent in conventional approaches. In this work, we develop a general neural network…
Defects in laser powder bed fusion (L-PBF) parts often result from the meso-scale dynamics of the molten alloy near the laser, known as the melt pool. For instance, the melt pool can directly contribute to the formation of undesirable…
Development of process-structure-property relationships in materials science is an important and challenging frontier which promises improved materials and reduced time and cost in production. Refractory high entropy alloys (RHEAs) are a…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Ab initio molecular dynamics (AIMD) based on density functional theory (DFT) has become a workhorse for studying the structure, dynamics, and reactions in condensed matter systems. Currently, AIMD simulations are primarily carried out at…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
Continuing our previous study of Deeply Virtual Meson Production (DVMP) at twist-3 accuracy, we derive compact expressions for all helicity amplitudes. We perform a phenomenological analysis of the helicity-amplitude ratio…
Many high explosive (HE) formulations are composite materials whose microstructure is understood to impact functional characteristics. Interfaces are known to mediate the formation of hot spots that control their safety and initiation. To…
In the last few years several ``universal'' interatomic potentials have appeared, using machine-learning approaches to predict energy and forces of atomic configurations with arbitrary composition and structure, with an accuracy often…
We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site $U$ and inter-site $V$) in the framework of DFT+$U$ and DFT+$U$+$V$. The code does not require the use of…
We present a new method to evaluate vibrational free energies of atomic systems without a priori specification of an interatomic potential. Our model-agnostic approach leverages descriptors, high-dimensional feature vectors of atomic…
Machine learning models are rapidly becoming widely used to simulate complex physicochemical phenomena with ab initio accuracy. Here, we use one such model as well as direct density functional theory (DFT) calculations to investigate the…
Using the two-temperature model for ultrafast matter (UFM), we compare the equation of state, pair-distribution functions $g(r)$, and phonons using the neutral pseudoatom (NPA) model with results from density-functional theory (DFT) codes…
Low-temperature alloys are important for a wide spectrum of modern technologies ranging from liquid hydrogen, and superconductivity to quantum technology. These applications push the limit of material performance into extreme coldness,…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
We propose a novel method for the efficient and accurate iterative solution of frequency domain integral equations (IEs) that are used for large/multi-scale electromagnetic scattering problems. The proposed method uses a novel…
Liquid water exhibits several important anomalous properties in the vicinity of the melting temperature ($T_{\mathrm{m}}$) of ice Ih, including a higher density than ice and a density maximum at 4~$^{\circ}$C. Experimentally, an isotope…
We perform a global analysis of deep-inelastic $e+p$ scattering data from HERA and transverse energy distributions in $p+p$ and $p+\mathrm{Pb}$ collisions, alongside charged hadron multiplicities in $\mathrm{Pb}+\mathrm{Pb}$ collisions at…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…