Pulay stress is a phenomenon that arises in electronic structure calculations, particularly in the context of density functional theory (DFT) and other wavefunction-based methods. It occurs due to the finite basis set used to represent the electronic wavefunctions in these calculations. When performing electronic structure calculations, especially for periodic systems (such as crystals), one typically uses a finite basis set (like plane waves or localized atomic orbitals) to approximate the electronic wavefunctions.
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