10 papers
Denoising Diffusion Monte Carlo Electron Densities with Physically Informed Variance Stabilization: From Fourier Filters to 3D UNETs
Kenneth O. Berard, Brenda Rubenstein, Jaron T. Krogel
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 dens…
Thickness-Dependent Interlayer Coupling and Semiconductor-to-Semimetal Crossover in Arsenene Multilayers
Jeonghwan Ahn, Seoung-Hun Kang, Jaron T. Krogel
Interlayer interactions in layered materials are often assumed to transfer from the bilayer to the bulk, but this assumption can fail when chemically active out-of-plane orbitals p…
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBiTe with Diffusion Monte Carlo
Jeonghwan Ahn, Swarnava Ghosh, Seoung-Hun Kang +6
Monolayer MnBiTe (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density fu…
Nonmagnetic Ground State of Rutile RuO from Diffusion Quantum Monte Carlo
Jeonghwan Ahn, Seoung-Hun Kang, Panchapakesan Ganesh +1
Rutile RuO has been proposed as an altermagnet, but its bulk magnetic ground state is still under debate because density-functional calculations give conflicting predictions. U…
Assessing Orbital Optimization in Variational and Diffusion Monte Carlo
Cody A. Melton, Jaron T. Krogel
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mol…