MR-SCDFT augments standard multireference DFT by using stochastic fields to create reference configurations and a projection-selection step, yielding lower ground-state energies, smaller proton radii, and softer bands than conventional MR-CDFT for 20Ne, 24Mg, and 28Si.
om, A. and Frosini, M. and Hebeler, K. and K\
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A structure-preserving low-rank factorization of 2RDMs achieves linear effective rank scaling with ~99% compression for octane while retaining chemical accuracy and enabling quadratic-memory interpolation in ab initio workflows.
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Multireference Covariant Density Functional Theory with Stochastic Basis
MR-SCDFT augments standard multireference DFT by using stochastic fields to create reference configurations and a projection-selection step, yielding lower ground-state energies, smaller proton radii, and softer bands than conventional MR-CDFT for 20Ne, 24Mg, and 28Si.
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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear effective rank scaling with ~99% compression for octane while retaining chemical accuracy and enabling quadratic-memory interpolation in ab initio workflows.