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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Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.
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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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pANO-F12: An atomic natural orbital-inspired route to more compact basis sets for F12 explicitly correlated methods
Develops pseudo-atomic natural orbital (pANO) basis sets for F12 calculations that match cc-pVnZ-F12 quality at smaller sizes with familiar shell structure.