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.
Furnstahl and Sebastian König and Dean Lee , title =
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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.
Perturbative N3LO calculations in chiral EFT with RG-guided power counting yield robust predictions for light nuclei energies when calibrated on the tritium binding energy.
citing papers explorer
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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.
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Perturbative calculations of light nuclei up to N$^3$LO in chiral effective field theory
Perturbative N3LO calculations in chiral EFT with RG-guided power counting yield robust predictions for light nuclei energies when calibrated on the tritium binding energy.