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DOE OSTI · 1843697

A robust solver for wavefunction-based density functional theory calculations

Fattebert, J-L
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Abstract

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in density functional theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. Here, the effectiveness of the proposed algorithm is demonstrated on various applications.

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Fattebert, J-L. 2022-02-03. A robust solver for wavefunction-based density functional theory calculations. https://doi.org/10.1088/2516-1075%2Fac4c99

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