Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
J. M. Pitarke, A. G. Eguiluz
Abstract
We report extensive self-consistent calculations of jellium surface energies, by going beyond the local-density approximation. The density-response function of a bounded free-electron gas is evaluated within the random-phase approximation, with use of self-consistent electron density profiles. The exchange-correlation energy is then obtained from an exact adiabatic fluctuation-dissipation formula. We also investigate quantum-size effects and the extrapolation of finite-slab calculations to the infinite-width limit.
Create a lesson
Related papers
Necessary conditions for benchmarking next-generation AI in materials discovery
Daniel E Widdowson, Tatiana V Kurlina, Olga D Anosova et al.
Doubly Metastable Synthesis for Accelerated Quantum Materials Discovery
Kyuho Lee, Berit H. Goodge, Soonhyun Kwon et al.
Phononic Frequency Combs in Twisted Bilayer Transition Metal Dichalcogenide Heterostructures from First Principles
Naman Arora, Adarsh Ganesan
Improved screening of doped ZrO2 catalysts for CO2 hydrogenation from graph-based machine learning
Karsten Walz Jensen, Mie Andersen, Raffaele Cheula
Dislocation mediated twin boundary faceting in β-Sn
John Israel, Ian Chesser, Khanh Dang et al.
Ferroelectric Domain-Wall Motion, Stability, and Frequency Responses under Different Screening-Charge Conservation Laws
Sergei V. Kalinin