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Showing 1 to 2 of 2 for “"FLOSIC"”.
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Importance of Self-Interaction Correction in Hydrogen-Bonded Water Clusters and Water-Ion Clusters
… orbital self-interaction correction (FLOSIC) method to study neutral water complexes and interaction of ions with water clusters. The strongly constrained and appropriately normed (SCAN) density functional approximation (DFA) has been found to give the correct energy ordering of …
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Analyzing Electronic Correlation Effects in Molecules and Semiconductor Point Defects from First Principles Beyond Density Functional Theory
… Orbital Self-Interaction Correction method (FLOSIC) which is used to remedy the SIE in DFT. Chapter 2 reports on the application of the FLOSIC-DFT on a Cu-based molecule, and its effects on the predicted electronic properties. Chapter 3 describes the application of the FLOSIC-DFT to the …