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Datasets for "Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo"

Lopez, Annette; Melton, Cody A.; Ahn, Jeonghwan; Rubenstein, Brenda M.; Krogel, Jaron T.
DOI: 10.18126/gmnn-3z95
Year: 2025

A new generation of effective core potentials: Selected lanthanides and heavy elements II

Madany, Omar; Kincaid, Benjamin; Shaikh, Aqsa; Morningstar, Elizabeth; Mitas, Lubos
DOI: 10.18126/fyac-7s19
Year: 2025

Data for Graphene-hBN interlayer interactions from quantum Monte Carlo

Kittithat Krongchon Tawfiqur Rakib, Daniel Palmer, Elif Ertekin, and Harley T. Johnson, Lucas K. Wagner
DOI: 10.18126/wms3-v894
Year: 2025

Datasets for Stacking polymorphism of PtSe2: its implication to layer-dependent metal-insulator transitions

Ahn, Jeonghwan; Hong, Iuegyun; Lee, Gwangyoung; Shin, Hyeondeok; Benali, Anouar; Kwon, Yongkyung; Krogel, Jaron T.
DOI: 10.18126/er4e-2222
Year: 2025

Dataset for "Impact of Doping and Disorder on the Electronic Structure of Kagome Metal CoSn"

Annaberdiyev, Abdulgani; Karabin, Mariia; Eisenbach, Markus; Ganesh, P.
DOI: 10.18126/k8k2-ad62
Year: 2025

Dataset for Electronic Structure Methods for Predicting the Hydrogenation Energies of Candidate Molecules for Hydrogen Storage

Dumi, Amanda; Upadhyay, Shiv; Harb, Hassan; Assary, Rajeev S.; Sorescu, Dan C.; Jordan, Kenneth D.; Benali, Anouar
DOI: 10.18126/p2h4-yb73
Year: 2025

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

Datasets for Correlation Effects on Electronic and Structural Properties of Doped Rare-Earth Trihydrides

Denchfield, Adam; Shin, Hyeondeok; Panchapakesan, Ganesh; Hemley, Russell J.; Park, Hyowon
DOI: 10.18126/3a3m-sm24
Year: 2024

A many-body characterization of the fundamental gap in monolayer CrI3

Staros, Daniel; Gasperich, Kevin; Annaberdiyev, Abdulgani; Benali, Anouar; Ganesh, Panchapakesan; Rubenstein, Brenda
DOI: 10.18126/rmxz-qv54
Year: 2024

Dataset for "A many-body characterization of the fundamental gap in monolayer CrI3"

Staros, Daniel; Gasperich, Kevin; Annaberdiyev, Abdulgani; Benali, Anouar; Ganesh, Panchapakesan; Rubenstein, Brenda
DOI: 10.18126/x1fk-8710
Year: 2024