Asymptotics of the metal-surface Kohn-Sham exact exchange potential revisited

نویسندگان

چکیده

The asymptotics of the Kohn-Sham (KS) exact exchange potential $V_x(z)$ a jelliumlike semi-infinite metal is investigated, in framework optimized-effective-potential formalism density-functional theory. Our numerical calculations clearly show that deep into vacuum side surface $V_x(z) \propto e^2 \ln(az) / z$, with $a$ being system-dependent constant, thus confirming analytical reported Phys. Rev. B {\bf 81}, 121106(R) (2010). A criticism this work published 85}, 115124 (2012) shown to be incorrect. rigorous exchange-only results provide strong constraints both for building approximate functionals and determination still unknown KS correlation potential.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Kohn-Sham exchange potential for a metallic surface.

The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the density functional theory framework, this surface barrier has two nontrivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab geometry. The Kohn-Sham exact-exchange ...

متن کامل

Exact Kohn-Sham potential of strongly correlated finite systems.

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an...

متن کامل

One-electron self-interaction and the asymptotics of the Kohn-Sham potential: an impaired relation.

One-electron self-interaction and an incorrect asymptotic behavior of the Kohn-Sham exchange-correlation potential are among the most prominent limitations of many present-day density functionals. However, a one-electron self-interaction-free energy does not necessarily lead to the correct long-range potential. This is shown here explicitly for local hybrid functionals. Furthermore, carefully s...

متن کامل

Exchange methods in Kohn-Sham theory.

Differences between exchange methods in exchange-only Kohn-Sham theory are highlighted by calculations of diatomic molecule total energies, uncoupled isotropic NMR shieldings, and HOMO-LUMO eigenvalue differences. Optimised effective potential (OEP) and Wu-Yang (WY) results are very similar. Localised Hartree-Fock (LHF) and Krieger-Li-Iafrate (KLI) results are close to one another, but are diff...

متن کامل

Effect of molecular dissociation on the exchange-correlation Kohn-Sham potential.

The effect of molecular dissociation on the exchange-correlation Kohn-Sham potential vxc has been studied by the construction of vxc from the ab initio correlated density r for the monohydrides XH ~X5Li, B! at several bond distances R~X—H!. The molecular dissociation manifests itself in the formation of a characteristic peak of vxc in the bonding region. The partially integrated conditional pro...

متن کامل

ذخیره 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

سال: 2021

ISSN: ['0556-2813', '1538-4497', '1089-490X']

DOI: https://doi.org/10.1103/physrevb.104.155108