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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 '20
17 What are the pitfalls for new users of DFT? Jul 18 '20
17 How does the Hartree-Fock method improve on Hartree after considering the wavefunction that takes the anti-symmetry property into account? May 28 '20
17 Materials Modeling with Raspberry Pi? May 30 '20
15 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 '20
15 References for Molecular Dynamics? Jul 26 '20
15 Orbitals in full CI and DFT with true functional Jul 8 '20
14 On the nature of zero-point energy (ZPE) Nov 1 '20
14 Which method gives the most accurate electron density, and how can it be verified experimentally? Aug 20 '20
13 What programs can do electron integrals and SCF calculations with more than one CPU? May 17 '20
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