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Real-space (TD)DFT methods: from biology to materials

Authors: Bruce F. Milne

Ref.: University of Aberdeen - Chemistry Departmental Seminar, Aberdeen, Scotland, 23 March 2023. (2023)

Abstract: Within the chemistry community, ground-state density functional theory (DFT) and its time-dependent formulation (TDDFT) have come to be dominated by empirical hybrid methods. This approach has its strengths, but also some serious shortcomings. In the world of condensed matter physics, on the other hand, hybrids see very little use and non-empirical pure (TD)DFT approaches are favoured. Even the simplest semi-local approximations can, when used correctly, provide accurate results for a broad range of system types and properties. The aim of this talk is to provide a simple introduction to some of these methods with examples of their application. I will begin with the basics of semi-local DFT and move on to introduce the topics of self-interaction error and real-space/real-time methods as used in the freely-available software Octopus (www.octopus-code.org). After briefly mentioning some previous systems studied by myself and co-workers using this approach, I will conclude with recent and ongoing studies of bio-inspired 1-dimensional materials and discuss future directions for this work.