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A robust solver for wavefunction-based Density Functional Theory calculations (2111.11947v1)
Published 23 Nov 2021 in physics.comp-ph and cond-mat.mtrl-sci
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. The effectiveness of the proposed algorithm is demonstrated on various applications.
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