633 citations · 906 across the 13 of their papers we have counts for
9 papers · 1 filter
Roadmap on Advancements of the FHI-aims Software Package
Joseph W. Abbott, Carlos Mera Acosta, Alaa Akkoush +203
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accurac…
Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
Sheng Bi, Christian Carbogno, Igor Ying Zhang +1
Semilocal density-functional approximations (DFAs), including the state-of-the-art SCAN functional, are plagued by the self-interaction error (SIE). While this error is explicitly…
Developing correlation-consistent numeric atom-centered orbital basis sets for Krypton: Applications in RPA-based correlated calculations
Sixian Yang, Igor Ying Zhang, Xinguo Ren
Localized atomic orbitals are the preferred basis-set choice for large-scale explicit correlated calculations, and high-quality hierarchical correlation-consistent basis sets are a…
Introduction to the Fifth-rung Density Functional Approximations: Concept, Formulation, and Applications
Igor Ying Zhang, Xinguo Ren
The widespread use of (generalized) Kohn-Sham density functional theory (KS-DFT) lies in the fact that hierarchical sets of approximations of the exchange-correlation (XC) energy f…
Coupled cluster theory in materials science
Igor Ying Zhang, Andreas Grüneis
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules,…
Test set for materials science and engineering with user-friendly graphic tools for error analysis: Systematic benchmark of the numerical and intrinsic errors in state-of-the-art electronic-structure approximations
Igor Ying Zhang, Andrew J. Logsdail, Xinguo Ren +3
Understanding the applicability and limitations of electronic-structure methods needs careful and efficient comparison with accurate reference data. Knowledge of the quality and er…
Towards efficient orbital-dependent density functionals for weak and strong correlation
Igor Ying Zhang, Patrick Rinke, John P. Perdew +1
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently develop…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Wave-function inspired density functional applied to the H/H challenge
Igor Ying Zhang, Patrick Rinke, Matthias Scheffler
We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional -- BGE2 -- which terminates the BGE expansion at the second-order, but…