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← ScienceWhich risk increases when interpolating wave functions between Kohn-Sham DFT calculations?
A)Introducing spurious electronic excitations✓
B)Enhancing kinetic energy convergence
C)Minimizing Hellmann-Feynman forces
D)Improving Brillouin zone sampling
💡 Explanation
Spurious electronic excitations increase because the Linear Combination of Atomic Orbitals introduces errors in the wave function; this disruption raises the system’s energy. Therefore, unintended excitations dominate, rather than yielding ground-state properties as intended in DFT,
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