Assessment of density functional approximations: long-range correlations and self-interaction effects
J. Jung, P. García-González, J. E. Alvarellos, R. W. Godby
Abstract
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by widely used local and semi-local exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.
Create a lesson
Related papers
Optically driven ultrafast lattice contraction in a topological crystalline insulator
M. H. Berntsen, W. Chen, D. Phuyal et al.
Deterministic positioning accuracy of B centers in hBN by electron irradiation
A. Núñez Marcos, C. Arnold, J. Barjon et al.
Coexistence of Multiple Distinct Corner-State Classes via Nearest-Neighbor Couplings Alone
Luhong Su, Dongyi Wang, Shenglong Guo et al.
Non-Hermitian Two-Kink Control of Corner States in Twisted Chern Bilayers
Xiao-Ming Zhao, Su-Peng Kou
Revealing New Leakage Paths in GAAFETs using Predictive First-Principles Simulations
Denis Mamaluy, Juan P. Mendez, Coleman Cariker et al.
Ultrafast laser-stimulated field emission from a metal: a non-equilibrium Green's functions approach
Luciano Jacopo D'Onofrio, Adolfo Avella, Martin Eckstein