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← ScienceWhich constraint decreases computation speed during DFT if basis functions poorly converge?
A)Insufficient memory allocation occurs within CPUs
B)Inaccurate potential energy surfaces emerge during iterations✓
C)Hartree-Fock exchange integrals increase unnecessarily
D)Kohn-Sham orbitals deviate, affecting convergence
💡 Explanation
In DFT when the basis functions incompletely describe the system, the self-consistent field cycle fails to sufficiently minimize energy because of errors in the potential energy surface. Therefore, poor convergence slows down computations, rather than memory issues for CPUs or impacts on HF.
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