We introduce and test a nonlocal energy-optimized model kernel (NEO) within the adiabatic connection fluctuation-dissipation (ACFD) density-functional theory for the jellium surface and uniform electron gas, as benchmarks for simple metallic systems. Our model kernel is short ranged for the uniform electron gas paradigm system and one-electron self-correlation free. One-electron self-interaction freedom is provided by an iso-orbital indicator. We show how several versions of the NEO kernel perform for the uniform electron gas and jellium surface energies, and in addition we explain the underlying physics of self-interaction-free exchange-only kernels for exponentially decaying surface densities.
Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy
Constantin L. A.;
2016
Abstract
We introduce and test a nonlocal energy-optimized model kernel (NEO) within the adiabatic connection fluctuation-dissipation (ACFD) density-functional theory for the jellium surface and uniform electron gas, as benchmarks for simple metallic systems. Our model kernel is short ranged for the uniform electron gas paradigm system and one-electron self-correlation free. One-electron self-interaction freedom is provided by an iso-orbital indicator. We show how several versions of the NEO kernel perform for the uniform electron gas and jellium surface energies, and in addition we explain the underlying physics of self-interaction-free exchange-only kernels for exponentially decaying surface densities.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.


