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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.
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
Electronic structure of alpha-RuCl3 by fixed-node and fixed-phase diffusion Monte Carlo methods
Annaberdiyev, Abdulgani;
Melton, Cody A.;
Wang, Guangming;
Mitas, Lubos
Dataset for "The binding of atomic hydrogen on graphene from density functional theory and diffusion Monte Carlo calculations"
Dumi, Amanda;
Upadhyay, Shiv;
Bernasconi, Leonardo;
Shin, Hyeondeok;
Benali, Anouar;
Jordan, Kenneth D.
Surrogate Hessian Accelerated Structural Optimization for Stochastic Electronic Structure Theories
Tiihonen, Juha;
Kent, Paul R. C.;
Krogel, Jaron T.
Dataset for "Assessing the accuracy of compound formation energies with quantum Monte Carlo"
Issacs, Eric B.;
Shin, Hyeondeok;
Annaberdiyev, Abdulgani;
Wolverton, Chris;
Mitas, Lubos;
Benali, Anouar;
Heinonen, Olle
Dataset for "Optimized structure and electronic band gap of monolayer GeSe from quantum Monte Carlo methods"
Shin, Hyeondeok;
Krogel, Jaron T.;
Gasperich, Kevin;
Kent, Paul R. C.;
Benali, Anouar;
Heinonen, Olle