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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

Data for: A methodology for robust multislice ptychography

Gilgenbach, Colin; Chen, Xi; LeBeau, James M.
DOI: 10.18126/b2sj-nt57
Year: 2024

Many-Body Enhancement of High-Harmonic Generation in Monolayer MoS2

ChangLee, Victor; Yue, Lun; Gaarde, Mette B.; Chan, Yang-hao; Qiu, Diana Y.
DOI: 10.18126/72ev-9181
Year: 2024

Local structural features elucidate crystallization of complex structures

Martirossyan, Maya M.; Spellings, Matthew; Pan, Hillary; Dshemuchadse, Julia
DOI: 10.18126/wy01-4e11
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

Micromagnetic simulation training data for skyrmion detection in Lorentz TEM

Phatak, Charudatta; McCray, Arthur; Bender, Alec; Petford-Long, Amanda
Organizations: MDF Open
DOI: 10.18126/k9al-w012
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

Benchmark AFLOW Data Sets for Machine Learning (All)

Clement, Conrad L.; Kauwe, Steven K.; Sparks, Taylor D.
Organizations: MDF Open
DOI: 10.18126/990d-7b8r
Year: 2023