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Dataset for Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions by Aqsa Shaikh
Aqsa Shaikh;
Lubos Mitas;
Panchapakesan Ganesh;
Jaron T. Krogel
Data for "Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo"
Kevin Kleiner;
Lucas Wagner
Dataset for Toward Predictive Hydride Bond Energetics with Neural-Network Wavefunctions by Aqsa Shaikh
Aqsa Shaikh;
Lubos Mitas;
Panchapakesan Ganesh;
Jaron T. Krogel
Data for Quantum Monte Carlo assessment of embedding for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin Kleiner;
Sonali Joshi;
Rohan Joshi;
Woncheol Lee;
Alexander Hampel;
Malte Rösner;
Cyrus Dreyer;
Lucas Wagner
Dataset for Many-body benchmarking of DFT local-registry energetics in bilayer InSe
Jeonghwan Ahn;
Abdulgani Annaberdiyev;
Jovan Nelson;
Nathaniel P. Stern;
Hyeondeok Shin
Dataset for "A new generation of effective core potentials: Selected heavy 5d and 6p elements"
Omar Madany;
Lubos Mitas
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.
Dataset for "Diffusion quantum Monte Carlo Benchmark of Density Functional Approximations for Thickness-Dependent Interlayer Bonding in Arsenene"
Jeonghwan Ahn;
Seoung-Hun Kang;
Jaron T. Krogel
A new generation of effective core potentials: Selected lanthanides and heavy elements II
Madany, Omar;
Kincaid, Benjamin;
Shaikh, Aqsa;
Morningstar, Elizabeth;
Mitas, Lubos
Accurate atomic correlation and total energies for correlation consistent effective core potentials II: Rb-Xe elements
Aqsa Shaikh;
Omar Madany;
Benjamin Kincaid;
Lubos Mitas