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Systematic Improvement of DMC Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gaps

Shin, Hyeondeok; Gasperich, Kevin; Rojas, Tomas; Ngo, Anh T.; Krogel, Jaron T.; Benali, Anouar
DOI: 10.18126/z20s-pg52
Year: 2024

Dataset for "A new generation of effective core potentials: selected lanthanides and heavy elements"

Zhou, Haihan; Kincaid, Benjamin E.; Wang, Guangming; Annaberdiyev, Abdulgani; Ganesh, Panchapakesan; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/hfzz-ull5
Year: 2024

Dataset for the article "Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo".

Annaberdiyev, Abdulgani; Ganesh, Panchapakesan; Krogel, Jaron T.
Organizations: MDF Open
DOI: 10.18126/aut7-zp3j
Year: 2024

The Paraquinone + H2 → Hydroquinone Reaction: A Challenge for Diffusion Monte Carlo Calculations

Mauger, Nastasia; Jordan, Kenneth D.; Benali, Anouar
Organizations: MDF Open Center for Predictive Simulation of Functional Materials
DOI: 10.18126/13xf-0nxn
Year: 2024

The role of electron correlations in the electronic structure of putative Chern magnet TbMn6Sn6 using correlated methods

Annaberdiyev, Abdulgani; Mitas, Lubos; Krogel, Jaron T.; Ganesh, Panchapakesan
Organizations: MDF Open
DOI: 10.18126/icm7-z0n8
Year: 2023

Electronic structure of alpha-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Annaberdiyev, Abdulgani; Melton, Cody A.; Wang, Guangming; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/1j7d-der8
Year: 2022

Dataset for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations"

Dumi, Amanda; Upadhyay, Shiv; Bernasconi, Leonardo; Shin, Hyeondeok; Benali, Anouar; Jordan, Kenneth D.
Organizations: MDF Open
DOI: 10.18126/s1wc-tyac
Year: 2022

Foundry - Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning

Huang, Bing; von Lilienfeld, O.; Krogel, Jaron T; Benali, Anouar
Organizations: Foundry
DOI: 10.18126/wg30-95z0
Year: 2022

Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories

Tiihonen, Juha; Kent, Paul R. C.; Krogel, Jaron T.
Organizations: MDF Open
DOI: 10.18126/082j-dtbv
Year: 2022

Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning

Huang, Bing; von Lilienfeld, O. Anatole; Krogel, Jaron T.; Benali, Anouar
Organizations: MDF Open
DOI: 10.18126/hxlp-v732
Year: 2022