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Susi Lehtola

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19 Is there a set of updated, comprehensive benchmarks for speed comparison between different quantum chemistry packages? Jun 20
17 What are the pitfalls for new users of DFT? Jul 18
17 How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account? May 28
17 Materials Modeling with Raspberry Pi? May 30
15 Orbitals in full CI and DFT with true functional Jul 8
14 On the nature of zero-point energy (ZPE) Nov 1
14 Since MKL is not optimized for AMD hardware, should I use a math library specific to AMD, or would an open-source one be just as good? May 28
14 Which method gives the most accurate electron density, and how can it be verified experimentally? Aug 20
12 Is ARM64 the next big thing? Aug 28
12 References for Molecular Dynamics? Jul 26
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