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Exploiting Similarity Between Fragments
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Simulating Thousands of Atoms Using Linear Scaling BigDFT - Applications in Large-Scale Quantum Systems
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- 1 Intro
- 2 Why DFT with 1000s of Atoms? Why do we Need QM for Large Systems?
- 3 Density Matrix Formulation
- 4 Support Function Optimisation SF Optimisation
- 5 The Algorithm Calculation Steps
- 6 Exploiting Similarity Between Fragments
- 7 Molecular Fragment Approach
- 8 OLED Charge Transport Parameters
- 9 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
- 10 Example I: DNA Charge Analysis
- 11 Example II: Interactions in Laccase Complexity Reduction of Laccase Enzyme (~7000 atoms)
