Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

The Journal of Chemical Physics
Jolyon Aarons, Chris-Kriton Skylaris

Abstract

Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ...Continue Reading

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Aug 10, 2013·The Journal of Chemical Physics·Álvaro Ruiz-Serrano, Chris-Kriton Skylaris
Dec 11, 2013·The Journal of Chemical Physics·Petros Souvatzis, Anders M N Niklasson
Nov 20, 2015·Journal of Chemical Theory and Computation·Karl A WilkinsonChris-Kriton Skylaris
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Citations

Aug 11, 2018·Chemical Communications : Chem Comm·Rosa ArrigoLaura Torrente-Murciano
Sep 10, 2018·The Journal of Chemical Physics·Qimen XuJohn E Pask
May 10, 2020·The Journal of Chemical Physics·Joseph C A PrenticeChris-Kriton Skylaris

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