We survey the underlying theory behind the large-scale and linear scaling density functional theory code, conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with diagonalization and millions of atoms with linear scaling. We give details of the representation of the density matrix and the approach to finding the electronic ground state and discuss the implementation of molecular dynamics with linear scaling. We give an overview of the performance of the code, focusing in particular on the parallel scaling, and provide examples of recent developments and applications.
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We note that the overlap matrix can be inverted without problem when using exact diagonalisation.
As is common in the field, we use the term “exact diagonalisation” throughout the paper to indicate that the eigenstates and density matrix are found without search or approximation.