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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

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

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

Data for "Systematic Comparison and Cross-validation of Fixed-Node Diffusion Monte Carlo and Phaseless Auxiliary-Field Quantum Monte Carlo in Solids"

Malone, Fionn D.; Benali, Anouar; Morales, Miguel A.; Caffarel, Michel; Kent, Paul R. C.; Shulenburger, Luke
Organizations: MDF Open
DOI: 10.18126/bbh5-icx2
Year: 2020

Dataset for "Quantum Monte Carlo benchmarking of large noncovalent complexes in the L7 benchmark set"

Benali, Anouar; Shin, Hyeondeok; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/ooou-s47a
Year: 2020

Dataset for "Many - body Electronic Structure of LaScO3 by Real Space Quantum Monte Carlo Methods"

Melton, Cody A.; Mitas, Lubos
Organizations: MDF Open
DOI: 10.18126/p35v-tgst
Year: 2020

Dataset for A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states

Otis, Leon; Craig, Isabel; Neuscamman, Eric
Organizations: MDF Open
DOI: 10.18126/kduf-y6cp
Year: 2020