290 citations · 1.1k across the 48 of their papers we have counts for
51 papers
Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions
Aqsa Shaikh, Lubos Mitas, P. Ganesh +1
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nucle…
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…
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…
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…
Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo
Annette Lopez, Cody A. Melton, Jeonghwan Ahn +2
Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators: at time-reversal inva…
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…
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…
Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of MnBiTe with Diffusion Monte Carlo
Swarnava Ghosh, Jeonghwan Ann, Seoung-Hun Kang +6
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological in…
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…
Exploring interlayer coupling in the twisted bilayer PtTe
Jeonghwan Ahn, Seoung-Hun Kang, Mina Yoon +1
We have investigated interlayer interactions in the bilayer PtTe system, which influence the electronic energy bands near the Fermi levels. Our diffusion Monte Carlo (DMC) ca…
Surrogate optimization of variational quantum circuits
Erik J. Gustafson, Juha Tiihonen, Diana Chamaki +8
Variational quantum eigensolvers are touted as a near-term algorithm capable of impacting many applications. However, the potential has not yet been realized, with few claims of qu…
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap prediction
Hyeondeok Shin, Kevin Gasperich, Tomas Rojas +3
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theo…
Force-free identification of minimum-energy pathways and transition states for stochastic electronic structure theories
Gopal R. Iyer, Noah Whelpley, Juha Tiihonen +3
Stochastic electronic structure theories, e.g., Quantum Monte Carlo methods, enable highly accurate total energy calculations which in principle can be used to construct highly acc…
Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo
Abdulgani Annaberdiyev, Panchapakesan Ganesh, Jaron T. Krogel
We propose an improved twist-averaging scheme for quantum Monte Carlo methods that use converged Kohn-Sham or Hartree-Fock orbitals as the reference. This twist-averaging technique…
Locality Error Free Effective Core Potentials for 3d Transition Metal Elements Developed for the Diffusion Monte Carlo Method
Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett +4
Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have de…
Emergent magnetism with continuous control in the ultrahigh conductivity layered oxide PdCoO2
Matthew Brahlek, Alessandro R. Mazza, Abdulgani Annaberdiyev +20
The current challenge to realizing continuously tunable magnetism lies in our inability to systematically change properties such as valence, spin, and orbital degrees of freedom as…
Software engineering to sustain a high-performance computing scientific application: QMCPACK
William F. Godoy, Steven E. Hahn, Michael M. Walsh +7
We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance…
JARVIS-Leaderboard: A Large Scale Benchmark of Materials Design Methods
Kamal Choudhary, Daniel Wines, Kangming Li +35
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experiment…
Procedures for assessing the stability of proposed topological materials
Jeonghwan Ahn, Seoung-Hun Kang, Mao-Hua Du +3
We investigate the stability of MnPbBiTe (MPBT), which is predicted to be a magnetic topological insulator (TI), using density functional theory calculations. Our…