Generalized gradient approximation for the exchange-correlation hole of a many-electron system

Journal Article · Sun Dec 01 04:00:00 EST 1996 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.54.16533· OSTI ID:404026

Perdew, J P ^[1]; Burke, K ^[2]; Wang, Y ^[3]

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1. Department of Physics and Quantum Theory Group, Tulane University, New Orleans, Louisiana 70118 (United States)
2. Department of Chemistry, Rutgers University, Camden, New Jersey 08102 (United States)
3. Department of Biostatistics, School of Public Health, University of North Carolina, Chapel Hill, North Carolina 27599-7400 (United States)

We construct a generalized gradient approximation (GGA) for the density {ital n}{sub xc}({ital r},{ital r}+{ital u}) at position {ital r}+{ital u} of the exchange-correlation hole surrounding an electron at {ital r}, or more precisely for its system and spherical average {l_angle}{ital n}{sub xc}({ital u}){r_angle}=(4{pi}){sup {minus}1}{integral}{ital d}{Omega}{sub {ital u}}{ital N}{sup {minus}1}{integral}{ital d}{sup 3}{ital r} {ital n}({ital r}){ital n}{sub xc}({ital r},{ital r}+{ital u}). Starting from the second-order density gradient expansion, which involves the local spin densities {ital n}{sub {up_arrow}}({ital r}),{ital n}{sub {down_arrow}}({ital r}) and their gradients {nabla}{ital n}{sub {up_arrow}}({ital r}),{nabla}{ital n}{sub {down_arrow}}({ital r}), we cut off the spurious large-{ital u} contributions to restore those exact conditions on the hole that the local spin density (LSD) approximation respects. Our GGA hole recovers the Perdew-Wang 1991 and Perdew-Burke-Ernzerhof GGA{close_quote}s for the exchange-correlation energy, which therefore respect the same powerful hole constraints as LSD. When applied to real systems, our hole model provides a more detailed test of these energy functionals, and also predicts the observable electron-electron structure factor. {copyright} {ital 1996 The American Physical Society.}

• OSTI ID: 404026
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 23 Vol. 54; ISSN 0163-1829; ISSN PRBMDO
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
ELECTRON CORRELATION
ELECTRON DENSITY
ELECTRON GAS
ELECTRONIC STRUCTURE
EXCHANGE INTERACTIONS
GROUND STATES
MANY-BODY PROBLEM