FEAST fundamental framework for electronic structure calculations

Details FEAST fundamental framework for electronic structure calculations FEAST fundamental framework for electronic structure calculations

2011-06-18

arxiv.org/abs/1106.3609v1

Physics

Condensed Matter

Materials Science

10 pages, 1 figure

Scientific paper

In a recent article [1], FEAST has been presented as a general purpose eigenvalue algorithm which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented furthermore as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [2]. In doing so, the FEAST framework is capable of bypassing the motivations and needs for the approximation techniques used in first-principle calculations nowadays.

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