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Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory.

Deena Roller,Andrew M. Rappe,Leeor Kronik,Olle Hellman

JOURNAL OF CHEMICAL THEORY AND COMPUTATION（2023）

Cited 1|Views36
Key words
Dispersion Correction,Electronic Structure Calculations,Hybrid Density Functionals,Density-Functional Theory
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