2014/11/30 by L. A. Constantin, Lucian A. Constantin, E. Fabiano +5
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Thermodynamics and Statistical Mechanics #Correlation #Density gradient #Energy (signal processing) #Energy density #Energy exchange #Geometry #Mathematical analysis #Mathematics #Physics #Quantum mechanics #Simple (philosophy) #Spectroscopy and Quantum Chemical Studies #Statistical physics #Theoretical physics #Upper and lower bounds #cond-mat.other #physics.chem-ph
paper · pdf · doi:10.1103/physrevb.91.041120
published as Phys. Rev. B 91, 041120(R) (2015) · 5 pages, 2 figures
arxiv created 2015/01/21 · openalex publication_date 2015/01/28 · arxiv updated 2015/02/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We propose a simple gradient-dependent bound for the exchange-correlation energy (sLL), based on the recent nonlocal bound derived by Lewin and Lieb. We show that sLL is equivalent to the original Lieb-Oxford bound in rapidly varying density cases, but it is tighter for slowly varying density systems. To show the utility of the sLL bound we apply it to the construction of simple semilocal and nonlocal exchange and correlation functionals. In both cases improved results, with respect to the use of Lieb-Oxford bound, are obtained, showing the power of the sLL bound.