4 papers
Rationalizing defect formation energies in metals and semiconductors with semilocal density functionals
Jorge Vega Bazantes, Timo Lebeda, Akilan Ramasamy +4
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functi…
Artificial Symmetry Breaking by Self-Interaction Error
Lin Hou, Cody Woods, Yanyong Wang +7
Symmetry is a cornerstone of quantum mechanics and materials theory, underpinning the classification of electronic states and the emergence of complex phenomena such as magnetism a…
Discovery of a Highly Anisotropic Type-II Ferromagnetic Weyl State Exhibiting a 3D Quantum Hall Effect
Yingdong Guan, Abhinava Chatterjee, Trace Bivens +13
Topological semimetals, particularly Weyl semimetals (WSMs), are crucial platforms for exploring emergent quantum phenomena due to their unique electronic structures and potential…
How Semilocal Are Semilocal Density Functional Approximations? -Tackling Self-Interaction Error in One-Electron Systems
Akilan Ramasamy, Lin Hou, Jorge Vega Bazantes +4
Self-interaction error (SIE), arising from the imperfect cancellation of the spurious classical Coulomb interaction between an electron and itself, is a persistent challenge in mod…