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Effects of the surface on double surface Fermi arcs in a realistic tight-binding model of NaBi (100)
Vasilios K. Passias, Lucas K. Wagner
NaBi is a topological Dirac semimetal (TDSM) that can support double surface Fermi arcs (DSFAs), which are important for its material classification and their potential use in…
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner +11
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern…
Combining density functional theories to correctly describe the energy, lattice structure and electronic density of functional oxide perovskites
Kiel T. Williams, Lucas K. Wagner, Claudio Cazorla +1
Functional oxide perovskites are the pillar of cutting-edge technological applications. Density functional theory (DFT) simulations are the theoretical methods of choice to underst…
A comparison of computed and experimental neutron diffraction intensity at large momentum for MnO and NiO
Alexander R. Munoz, Lazar Kish, Kannan Lu +3
Magnetic neutron scattering measures spin-spin correlations giving information about the long-range spin order as well as the shape of the spin density in magnetic materials. Simil…
Direct comparison of many-body methods for realistic electronic Hamiltonians
Kiel T. Williams, Yuan Yao, Jia Li +22
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good…
Effective spin-orbit models using correlated first-principles wave functions
Yueqing Chang, Lucas K. Wagner
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into thes…