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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

Dataset for "A new generation of effective core potentials from correlated and spin-orbit calculations: selected heavy elements"

Wang, Guangming; Kincaid, Benjamin; Zhou, Haihan; Annaberdiyev, Abdulgani; Bennett, M. Chandler; Krogel, Jaron T.; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/imhe-8csm
Year: 2022

Dataset for "Assessing the accuracy of compound formation energies with quantum Monte Carlo"

Issacs, Eric B.; Shin, Hyeondeok; Annaberdiyev, Abdulgani; Wolverton, Chris; Mitas, Lubos; Benali, Anouar; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/359i-7w2p
Year: 2022

Dataset for "Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods"

Shin, Hyeondeok; Krogel, Jaron T.; Gasperich, Kevin; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/0l2d-tv94
Year: 2021

Dataset for Towards Quantum Monte Carlo Forces on Heavier Ions: Scaling Properties

Tiihonen, Juha; Clay III, Raymond C.; Krogel, Jaron T.
Organizations: MDF Open
DOI: 10.18126/136a-d6x2
Year: 2021