Dispersion and Semi-local Exchange-correlation Functionals in Real-space Density Functional Theory
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Zhang, Boqin
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Abstract
Starting from Local Density Approximation (LDA), physicists are trying to describe the electron interactions in Density Functional Theory (DFT). To capture dispersion interaction, which is hard to be included in typical local or simple semi-local exchange-correlation functionals, DFT-D3 correction and van der Waals density functional (vdW-DF) are composed. Also, more advanced semi-local functionals like SCAN meta-GGA functional are generated to reach a high accuracy at a modest cost. However, improving the efficiency of DFT calculations with these features is a challenge for making large-scale applications in high-performance computing cluster. To obtain a better performance, the three features were implemented in the real-space electronic structure code SPARC, and they were specifically optimized or parallelized to accommodate the structure and topology inside SPARC. The accuracy of the features developed in SPARC is illustrated with the comparison to plane-wave basis electronic structure code, and the efficiency of these features in SPARC outperform their plane-wave basis counterparts with a stronger scalability.
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2024-06-24
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