290 citations · 1k across the 34 of their papers we have counts for
34 papers
Diffusion Quantum Monte Carlo Benchmark of Interlayer Binding and Charge Redistribution in Chemically Distinct Two-Dimensional Van Der Waals Bilayers
Kayahan Saritas, Hyeonedok Shin, Jaron T. Krogel +3
Interlayer interactions in two-dimensional materials can generate emergent phenomena absent in their constituent monolayers, including unconventional magnetic order, multiferroicit…
Quantum Monte Carlo Benchmarking of Molecular Adsorption on Graphene-Supported Single Pt Atom
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +3
The precise understanding of adsorption energetics and molecular geometry at catalytic sites is fundamental for advancing catalysis, particularly under the constraints of resource…
A many-body characterization of the fundamental gap in monolayer CrI
Daniel Staros, Abdulgani Annaberdiyev, Kevin Gasperich +3
The many-body fixed-node and fixed-phase spin-orbit Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of monolayer CrI - the first exper…
Pushing the Accuracy Limit of Foundation Neural Network Models with Quantum Monte Carlo Forces and Path Integrals
Anouar Benali, Thomas Plé, Olivier Adjoua +18
We propose an end-to-end integrated strategy to produce highly accurate quantum chemistry (QC) synthetic datasets (energies and forces) aimed at deriving Foundation Machine Learnin…
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 mole…
Stacking Polymorphism of PtSe: Its Implication to Layer-dependent Metal-insulator Transitions
Jeonghwan Ahn, Iuegyun Hong, Gwangyoung Lee +4
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe, a representa…