Accurate and efficient linear scaling DFT calculations with universal applicability.

Abstract

Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling. This fact has led to the development of so-called linear scaling algorithms during the last few decades. In this way it becomes possible to perform ab initio calculations for several tens of thousands of… (More)
DOI: 10.1039/c5cp00437c

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