Improved Lieb-Oxford exchange-correlation inequality with a gradient correction
نویسندگان
چکیده
منابع مشابه
Variable Lieb-Oxford bound satisfaction in a generalized gradient exchange-correlation functional.
We propose a different way to satisfy both gradient expansion limiting behavior and the Lieb-Oxford bound in a generalized gradient approximation exchange functional by extension of the Perdew-Burke-Ernzerhof (PBE) form. Motivation includes early and recent exploration of modified values for the gradient expansion coefficient in the PBE exchange-correlation functional (cf. the PBEsol functional...
متن کاملConstruction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb-Oxford bound.
Recently, a generalized gradient approximation (GGA) to the density functional, called PBEsol, was optimized (one parameter) against the jellium-surface exchange-correlation energies, and this, in conjunction with changing another parameter to restore the first-principles gradient expansion for exchange, was sufficient to yield accurate lattice constants of solids. Here, we construct a new GGA ...
متن کاملA Lieb-Thirring inequality for singular values
Let A and B be positive semidefinite matrices. We investigate the conditions under which the Lieb-Thirring inequality can be extended to singular values. That is, for which values of p does the majorisation σ(BpAp) ≺w σ((BA) p) hold, and for which values its reversed inequality σ(BpAp) ≻w σ((BA) p).
متن کاملLieb-Thirring inequalities with improved constants
where V+ = (|V |+ V )/2 is the positive part of V . Eden and Foias have obtained in [3] a version of a one-dimensional generalised Sobolev inequality which gives best known estimates for the constants in the inequality (2) for 1 ≤ γ < 3/2. The aim of this short article is to extend the method from [3] to a class of matrix-valued potentials. By using ideas from [6] this automatically improves on...
متن کاملOn the Araki-Lieb-Thirring inequality
In this paper we do two things. In Section 2 we obtain complementary inequalities. That is, for 0 ≤ r ≤ 1 we obtain upper bounds on Tr[ABA] (in terms of the quantity Tr[ABA]), and lower bounds for r ≥ 1. Such bounds may be useful, for example, to obtain estimates on the error incurred by going from Tr[ABA] to Tr[ABA]. Second, in Section 3, we find a generalisation of the ALT inequality to gener...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review A
سال: 2015
ISSN: 1050-2947,1094-1622
DOI: 10.1103/physreva.91.022507