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20072023
most citedLocalization and delocalization errors in density functional theory and implications for band-gap prediction

1.3k citations · 2.9k across the 14 of their papers we have counts for

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Showing 2019 · physics.chem-phShow all

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physics.chem-ph2019★ 66 cited

Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation

Aron J. Cohen, Hongjun Luo, Kai Guther +3

By expressing the electronic wavefunction in an explicitly-correlated (Jastrow-factorised) form, a similarity-transformed effective Hamiltonian can be derived. The effective Hamilt…