Analytic stress for linear-scaling DFT with localized orbitals is derived, validated against exact diagonalization across six materials, and shown to support stable NPT molecular dynamics at modest density matrix ranges.
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Stress calculation in linear scaling DFT: convergence and dynamics
Analytic stress for linear-scaling DFT with localized orbitals is derived, validated against exact diagonalization across six materials, and shown to support stable NPT molecular dynamics at modest density matrix ranges.