Density Functionals that Recognize Covalent, Metallic, and Weak Bonds

2013/03/31 by Jianwei Sun, Bing Xiao, Yuan Fang +8 · 4 citations
Chemical Engineering · Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Chemistry #Computational chemistry #Condensed matter physics #Covalent bond #Density functional theory #Dimensionless quantity #Local-density approximation #Machine Learning in Materials Science #Materials science #Physics #Quantum mechanics #Spin density #Statistical physics #Theoretical physics #cond-mat.mtrl-sci #physics.chem-ph

paper · pdf · doi:10.1103/physrevlett.111.106401

5 pages with 3 figures

arxiv created 2013/06/03 · openalex publication_date 2013/09/04 · arxiv updated 2015/06/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

Computationally efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved descriptions for weak bonds (without loss of accuracy for strong ones) from a newly developed semilocal meta-GGA (MGGA), by applying it to molecules, surfaces, and solids. We argue that this improvement comes from using the right MGGA dimensionless ingredient to recognize all types of orbital overlap.

Citations

• Generalized Gradient Approximation Made Simple
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• A simple measure of electron localization in atomic and molecular systems
• Base-stacking and base-pairing contributions into thermal stability of the DNA double helix
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
• Mitigating error cancellation in density functional approximations via machine learning correction
• Kohn-Sham kinetic energy density in the nuclear and asymptotic regions: Deviations from the von Weizsäcker behavior and applications to density functionals
• Perspective: Fifty years of density-functional theory in chemical physics