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Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation

O'Rourke, C; Bowler, DR; (2015) Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation. Journal of Chemical Physics , 143 (10) , Article 102801. 10.1063/1.4919128. Green open access

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Abstract

Real time, density matrix based, time dependent density functional theory (TDDFT) proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial cutoff radii on sparse matrices, and the propagation of the density matrix in this manner provides direct access to the optical response of very large systems, which would be otherwise impractical to obtain using the standard formulations of TDDFT. Following a brief summary of our implementation, along with several benchmark tests illustrating the validity of the method, we present an exploration of the factors affecting the accuracy of the approach. In particular, we investigate the effect of basis set size and matrix truncation, the key approximation used in achieving linear scaling, on the propagator unitarity and optical spectra. Finally, we illustrate that, with an appropriate density matrix truncation range applied, the computational load scales linearly with the system size and discuss the limitations of the approach.

Type: Article
Title: Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation
Location: United States
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4919128
Publisher version: http://dx.doi.org/10.1063/1.4919128
Language: English
Additional information: © 2015 AIP Publishing LLC
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy
URI: https://discovery.ucl.ac.uk/id/eprint/1474699
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