Imposing Correct Jellium Response Is Key to Predict the Density Response by Orbital-Free DFT

• Published in: arXiv.org
• Main Authors: Moldabekov, Zhandos A, Shao, Xuecheng, Pavanello, Michele, Vorberger, Jan, Graziani, Frank, Dornheim, Tobias
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 18.10.2023
• Subjects: Accuracy; Aluminum; Density functional theory; Electron gas; Face centered cubic lattice; Jellium; Kinetic energy; Nonlinear response; Perturbation; Physics - Computational Physics; Physics - Materials Science; Physics - Mesoscale and Nanoscale Physics; Response functions; Room temperature; System effectiveness

Orbital-free density functional theory (OF-DFT) constitutes a computationally highly effective tool for modeling electronic structures of systems ranging from room-temperature materials to warm dense matter. Its accuracy critically depends on the employed kinetic energy (KE) density functional, whic...