Why DFT with 1000s of Atoms? Why do we Need QM for Large Systems?
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Density Matrix Formulation
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Support Function Optimisation SF Optimisation
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The Algorithm Calculation Steps
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Exploiting Similarity Between Fragments
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Molecular Fragment Approach
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OLED Charge Transport Parameters
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Fragment Approach: Beyond Molecules Fragments in Extended Systems optimise SFs for embedded pseudo-fragments ⚫ can define indicators to predict the accuracy of a given setup
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Example I: DNA Charge Analysis
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Example II: Interactions in Laccase Complexity Reduction of Laccase Enzyme (~7000 atoms)
Description:
Explore linear-scaling density functional theory (DFT) and its applications in simulating large systems containing thousands of atoms in this Lennard-Jones Centre discussion group seminar. Delve into the wavelet-based BigDFT code's implementation of linear-scaling formalism using localized support functions. Discover how this approach enables simulations of tens of thousands of atoms and offers opportunities for combining with fragment-based methods. Learn about the complexity reduction framework for analyzing electronic structures of large systems, including graph-based descriptions of fragment interactions. Examine real-world examples demonstrating the application of linear-scaling BigDFT and related fragment approaches in simulating and analyzing systems with many thousand atoms, such as OLED charge transport parameters, DNA charge analysis, and complexity reduction of a laccase enzyme.
Simulating Thousands of Atoms Using Linear Scaling BigDFT - Applications in Large-Scale Quantum Systems