11 papers
Exactness of Symmetry-Broken Self-Interaction Correction in the Strongly-Correlated or Classical Limit: Harmonium as a Demonstration
Cody Woods, Yunzhi Li, Wenqing Yao +2
Strong electron correlation is an important challenge to both wavefunction and density functional theory. It has been argued that the Perdew-Zunger 1981 self-interaction correction…
Symmetry breaking transforms strong to normal correlation and false metals to true insulators
Alex Zunger, Jia-Xin Xiong, John P. Perdew
Material scientists and condensed matter physicists have long been divided on the issue of choosing the conceptual framework for explaining why open-shell transition-metal oxides t…
Identifying strong correlation using only the Kohn-Sham density of one-electron states
Daniel D. Rivera, Gustavo M. Dalpian, John P. Perdew
Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated wi…
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…
Reducing Self-Interaction Error in Transition-Metal Oxides with Different Exact-Exchange Fractions for Energy and Density
Harshan Reddy Gopidi, Ruiqi Zhang, Yanyong Wang +5
Density functional theory (DFT) in chemistry and materials science aims for "chemical accuracy," but this goal is challenged by the need to approximate the exact exchange-correlati…
Rotational Phonons Drive Low-Energy Kinks in Cuprate Superconductors
Yanyong Wang, Manuel Engel, Christopher Lane +9
Angle-resolved photoemission spectroscopy (ARPES) reveals ubiquitous quasiparticle ``kinks'' near 70 meV and 40 meV across cuprate superconductors, often accompanied by…