We demonstrate how the exact reduced density matrix functional can be expressed as a (regularized) quantum optimal transport problem. This provides a mathematical framework and computational platform for exploration of the exact functional and its derivative. Our approach is practical even for strongly-correlated electrons (where density-matrix functional theory may be expected to surpass density functional theory) and can be applied to molecules larger than those considered by analogous density-functional problems.
Back to Workshop I: Optimal Transport for Density Operators: Theory and Numerics
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