What question did this study set out to answer?

To resolve the ill-posed nature of the finite basis optimized effective potential method and eliminate the emergence of nonphysical potential artifacts in density functional theory calculations.

June 20, 2007Physical Review LettersOpen Access

Optimized Effective Potentials in Finite Basis Sets

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To resolve the ill-posed nature of the finite basis optimized effective potential method and eliminate the emergence of nonphysical potential artifacts in density functional theory calculations.
Formulated the finite basis optimized effective potential (OEP) framework as an ill-posed mathematical inverse problem.
Constructed a modified energy functional that incorporates an explicit regularization term measuring the smoothness of the effective potential.
Demonstrated that nonphysical oscillations in calculated potentials result directly from the use of unbalanced and unsuitable finite basis sets.
Established a formal criterion for balancing potential basis sets and provided a general regularized method to extract accurate potentials and energies from arbitrary finite basis sets.

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Implication

Theoretical study reveals that regularizing smoothness prevents nonphysical artifacts in finite basis optimized effective potentials, ensuring reliable density functional theory calculations.

Cite This Study

Heaton-Burgess et al. (2007) studied this question.

synapsesocial.com/papers/6a900833f009383eee84028c https://doi.org/10.1103/physrevlett.98.256401

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Implication

Theoretical study reveals that regularizing smoothness prevents nonphysical artifacts in finite basis optimized effective potentials, ensuring reliable density functional theory calculations.

Optimized Effective Potentials in Finite Basis Sets

Key Points

Discussion

Implication

Cite This Study

Optimized Effective Potentials in Finite Basis Sets

Key Points

Discussion

Implication

Cite This Study

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