Recent progress in the JARVIS infrastructure for next-generation data-driven materials design

D Wines, R Gurunathan, KF Garrity, B DeCost… - Applied Physics …, 2023 - pubs.aip.org
The joint automated repository for various integrated simulations (JARVIS) infrastructure at
the National Institute of Standards and Technology is a large-scale collection of curated …

Spin-dependent multilevel interactions at a nonmagnetic/magnetic van der Waals interface and multifunctional properties

MX Ren, YJ Zhang, YM Gao, MY Tian, CD **, H Zhang… - Physical Review B, 2024 - APS
Since the theoretical and experimental demonstration of the quasibonding (QB) interactions
between van der Waals (vdW) layers of two-dimensional (2D) materials, diverse effects and …

Accelerated data-driven discovery and screening of two-dimensional magnets using graph neural networks

A Elrashidy, J Della-Giustina… - The Journal of Physical …, 2024 - ACS Publications
In this study, we employ graph neural networks (GNNs) to accelerate the discovery of novel
2D magnetic materials which have transformative potential in spintronic applications. Using …

Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods

D Wines, J Ahn, A Benali, PRC Kent, JT Krogel… - ar** of potential energy surfaces (PESs) is crucial to our understanding of
the numerous physical and chemical processes mediated by atomic rearrangements, such …

Genesis and atomic structure of the charge density wave phase of

V Petkov, A Zafar, M Jakhar, AMM Abeykoon - Physical Review B, 2025 - APS
Using variable temperature total x-ray scattering, we study the emergence of charge density
wave (CDW) order in the archetypal transition-metal dichalcogenide (TMDC) 1 T-VSe 2. We …

Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions

J Ahn, I Hong, G Lee, H Shin, A Benali, Y Kwon… - arxiv preprint arxiv …, 2024 - arxiv.org
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we
examined the structural stability and interlayer binding properties of PtSe $ _2 $, a …

Predictions of delafossite-hosted honeycomb and kagome phases

JT Krogel, T Ichibha, K Saritas, M Yoon… - Physical Chemistry …, 2024 - pubs.rsc.org
Delafossites, typically denoted by the formula ABO2, are a class of layered materials that
exhibit a wide range of electronic and optical properties. Recently, the idea of modifying …