Kernel-corrected random-phase approximation for the uniform electron gas and jellium surface energy

Article

关键词: EXCHANGE-CORRELATION ENERGY;    DENSITY-FUNCTIONAL APPROXIMATIONS;    METAL-SURFACES;    GRADIENT APPROXIMATION;    MONTE-CARLO;    ACCURATE;    SYSTEMS;    CHARGE;    FORCES;   

DOI  :  10.1103/PhysRevB.94.165155

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free