Author

Jaron T. Krogel

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Preprint Sep 2026

Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers

Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicity, and topological magnetic phases. Predicting such emergent behavior requires simultaneously resolving long-range dispersion, short-range o...

Kayahan Saritas, Hyeon-Jong Shin, Jaron T. Krogel et al. · 0 citations

Preprint Sep 2026

Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions

Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum contributions. Here, we assess the performance of neural-network variational Monte Carlo (NN-VMC) based on the Psiformer ansatz f...

Aqsa Shaikh, L. Mitas, P. Ganesh et al. · 0 citations

Preprint Aug 2026

Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs

Obtaining accurate electron densities is important for the fundamental description of molecular and condensed matter systems, as well as for the development of next-generation density functionals. Diffusion Monte Carlo (DMC), in particular, is known to produce benchmark-quality data; however, the predicted real-space e...

Kenneth O Berard, Brenda M. Rubenstein, Jaron T. Krogel · 0 citations