期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 183, 期 11, 页码 2370-2375出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2012.06.004
关键词
FEAST; DFT; Electronic Structure; Muffin-tin; APW; LAPW; Pseudopotential; All-electron calculations
资金
- National Science Foundation [ECCS 0846457]
- Directorate For Engineering
- Div Of Electrical, Commun & Cyber Sys [0846457] Funding Source: National Science Foundation
In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the black-box solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed. (c) 2012 Elsevier B.V. All rights reserved.
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