9 papers · 1 filter
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…
Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods
Daniel Wines, Jeonghwan Ahn, Anouar Benali +10
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic…
Quantum Monte Carlo and density functional theory study of strain and magnetism in 2D 1T-VSe with charge density wave states
Daniel Wines, Akram Ibrahim, Nishwanth Gudibandla +18
Two-dimensional (2D) 1T-VSe has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) stat…