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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
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
Dataset for the article "Enhanced Twist-Averaging Technique for Magnetic Metals: Applications using Quantum Monte Carlo".
Annaberdiyev, Abdulgani;
Ganesh, Panchapakesan;
Krogel, Jaron T.
Micromagnetic simulation training data for skyrmion detection in Lorentz TEM
Phatak, Charudatta;
McCray, Arthur;
Bender, Alec;
Petford-Long, Amanda
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
Benchmark AFLOW Data Sets for Machine Learning (All)
Clement, Conrad L.;
Kauwe, Steven K.;
Sparks, Taylor D.
Cold spray dataset through molecular dynamics simulations
Nikravesh, Yousef;
Muralidharan, Krishna;
Frantziskonis, George;
Latypov, Marat
Dataset for Minimally Rigid Clusters in Dense Suspension Flow
van der Naald, Michael;
Singh, Abhi;
Eid, Toka;
Tang, Kenan;
de Pablo, Juan J.;
Jaeger, Heinrich M.
Targeted Discovery of Low-Coordinated Crystal Structures via Tunable Particle Interactions
Pan, Hillary;
Dshemuchadse, Julia