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Exact exchange-correlation potentials from ground-state electron densities
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Journal Article
Exact exchange-correlation potentials from ground-state electron densities
2019
Overview
The quest for accurate exchange-correlation functionals has long remained a grand challenge in density functional theory (DFT), as it describes the many-electron quantum mechanical behavior through a computationally tractable quantity—the electron density—without resorting to multi-electron wave functions. The inverse DFT problem of mapping the ground-state density to its exchange-correlation potential is instrumental in aiding functional development in DFT. However, the lack of an accurate and systematically convergent approach has left the problem unresolved, heretofore. This work presents a numerically robust and accurate scheme to evaluate the exact exchange-correlation potentials from correlated ab-initio densities. We cast the inverse DFT problem as a constrained optimization problem and employ a finite-element basis—a systematically convergent and complete basis—to discretize the problem. We demonstrate the accuracy and efficacy of our approach for both weakly and strongly correlated molecular systems, including up to 58 electrons, showing relevance to realistic polyatomic molecules.
The inverse DFT problem of mapping the ground-state density to its exchange correlation potential has been numerically challenging so far. Here, the authors propose an approach for an accurate solution to the inverse DFT problem, enabling the evaluation of exact exchange and correlation potential from an ab initio density.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
