Related papers: Accurate and Efficient Interatomic Potentials for …
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic…
We introduce a force following active learning algorithm that integrates density functional theory DFT with the Gaussian Approximation Potential GAP framework to develop a robust interatomic potential IP for a dislocation in a topological…
Accurate de novo molecular and materials design requires structure-property models that generalize beyond known regimes. Although pretrained atomistic models achieve strong in-distribution accuracy after fine-tuning, their reliability under…
We show that the Gaussian Approximation Potential machine learning framework can describe complex magnetic potential energy surfaces, taking ferromagnetic iron as a paradigmatic challenging case. The training database includes total…
Accurate thermodynamic stability predictions enable data-driven computational materials design. Standard density functional theory (DFT) approximations have limited accuracy with average errors of a few hundred meV/atom for ionic materials…
We perform nanoindentation simulations for both the prototypical face-centered cubic metal copper and the body-centered cubic metal tungsten with a new adaptive-precision description of interaction potentials including different accuracy…
A high dimensional artificial neural network interatomic potential for Mo is developed. To train and validate the potential density functional theory calculations on structures and properties that correlate to fracture, such as elastic…
Diffusion-based models have recently shown strong performance in trajectory planning, as they are capable of capturing diverse, multimodal distributions of complex behaviors. A key limitation of these models is their slow inference speed,…
We have employed the improved Peierls-Nabarro (P-N) equation to study the properties of 1/2<110> edge dislocation in {111} plane in FCC metals Al, Cu, Ir, Pd, and Pt. The generalized-stacking-fault energy (GSFE) surface entering the…
The exploration of multi-principal-component alloys (MPCAs) as potential functional materials in research is still in its early phase, with most studies centred on their potential application as structural materials. Magnetic materials…
Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…
Despite its widespread use, density functional theory (DFT) has several notable areas of failure; perhaps the most well-studied of these failures is self-interaction error (SIE). Density corrected DFT (DC-DFT) was proposed as a potential…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
The dynamics and spectroscopy of N-methyl-acetamide (NMA) and trialanine in solution is characterized from molecular dynamics (MD) simulations using different energy functions, including a conventional point charge (PC)-based force field,…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
The Atomic Cluster Expansion (ACE) provides a formally complete basis for the local atomic environment. ACE is not limited to representing energies as a function of atomic positions and chemical species, but can be generalized to vectorial…
Inspired by recent experimental observations of anomalously large decay lengths in concentrated electrolytes, we revisit the Restricted Primitive Model (RPM) for an aqueous electrolyte. We investigate the asymptotic decay lengths of the…
Atomic cluster expansion (ACE) methods provide a systematic way to describe particle local environments of arbitrary body order. For practical applications it is often required that the basis of cluster functions be symmetrized with respect…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…