Accurate and efficient structure factors in ultrasoft pseudopotential and projector augmented wave DFT

Journal article

Structure factors obtained from diffraction experiments are one of the most important quantities for characterizing the electronic and structural properties of materials. Methods for calculating this quantity from plane-wave density functional theory (DFT) codes are typically prohibitively expensive to perform, requiring the electron density to be constructed and evaluated on dense real-space grids. Making use of the projector functions found in both the Vanderbilt ultrasoft pseudopotential and projector augmented wave methods, we implement an approach to calculate structure factors that avoids the use of a dense grid by separating the rapidly changing contributions to the electron density and treating them on logarithmic radial grids. This approach is successfully validated against structure factors obtained from all-electron DFT and experiment for three prototype systems, allowing structure factors to be obtained at all-electron accuracy at a fraction of the cost of previous approaches for plane-wave DFT.

Authors: Shi, BX; Nicholls, RJ; Yates, JR

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: American Physical Society
• Journal: Physical Review B
• Volume: 108
• Issue: 11
• Article number: 115112
• Publication date: 2023-09-06
• Acceptance date: 2023-08-21
• DOI: 10.1103/PhysRevB.108.115112
• EISSN: 2469-9969
• ISSN: 2469-9950
• Language: English
• Keywords: engineering; physical sciences; chemical sciences; FFR