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Wavefunction-based periodic quantum chemistry

physics.chem-ph · 2026-07-30 · accept · novelty 2.0

A comprehensive tutorial derives and organizes the standard machinery of periodic wavefunction quantum chemistry from Ewald Hamiltonians through HF, MP2, CC, finite-size corrections, and local/embedding methods.

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  • Wavefunction-based periodic quantum chemistry physics.chem-ph · 2026-07-30 · accept · none · ref 32

    A comprehensive tutorial derives and organizes the standard machinery of periodic wavefunction quantum chemistry from Ewald Hamiltonians through HF, MP2, CC, finite-size corrections, and local/embedding methods.