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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

Dataset for Doping a bad metal: Origin of suppression of the metal-insulator transition in nonstoichiometric VO2

Ganesh, P.; Lechermann, Frank; Kylanpaa, Ilkka; Krogel, Jaron T.; Kent, Paul R. C.; Heinonen, Olle
Organizations: MDF Open
DOI: 10.18126/nrpj-u7bp
Year: 2020

Dataset for Compton profile of VO2 across the metal-insulator transition: evidence of a non-Fermi liquid metal

Kylanpaa, Ilkka; Luo, Ye; Heinonen, Olle; Kent, Paul; Krogel, Jaron
DOI: 10.18126/M28K90
Year: 2019

Dataset for Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory

Zhao, Luning; Neuscamman, Eric
Organizations: CPSFM
DOI: 10.18126/1QJG8XUOESBLA
Year: 2019

Dataset for "Quantum Monte Carlo calculations of catalytic energy barriers in a metallorganic framework with transition-metal functionalized nodes"

Benali, Anouar; Luo, Ye; Shin, Hyeondeok; Pahls, Dale; Heinonen, Olle
Organizations: CPSFM
DOI: 10.18126/M2J06G
Year: 2018

Dataset for Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo

Shin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle
Organizations: CPSFM
DOI: 10.18126/M2D635
Year: 2018

Dataset for An efficient hybrid orbital representation for quantum Monte Carlo calculations

Luo, Ye; Esler, Kenneth P.; Kent, Paul R. C.; Shulenburger, Luke
Organizations: CPSFM
DOI: 10.18126/M2S64Z
Year: 2018

Dataset for Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo

McDaniel, Tyler; D'Azevedo, Ed F.; Li, Ying Wai; Wong, Kwai; Kent, Paul R. C.
Organizations: CPSFM
DOI: 10.18126/M24328
Year: 2017

Dataset for Accuracy of ab initio electron correlation and electron densities in vanadium dioxide

Kylanpaa, Ilkka; Balachandran, Janakiraman; Ganesh, Panchapakesan; Heinonen, Olle; Kent, Paul R. C.; Krogel, Jaron T.
DOI: 10.18126/M2NS7Q
Year: 2017

Dataset for Electronic properties of doped and defective NiO -- a Quantum Monte Carlo study

Shin, Hyeondeok; Luo, Ye; Ganesh, Panchapakesan; Balachandran, Janakiraman; Krogel, Jaron T.; Kent, Paul R. C.; Benali, Anouar; Heinonen, Olle
Organizations: CPSFM
DOI: 10.18126/M2HW64
Year: 2017