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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A few hundred optimized non-orthogonal Slater determinants achieve lower variational energies than CCSD(T) for several molecules in double-zeta basis via an exact iterative orbital optimization and fourth-power scaling tensor contraction.
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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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Precise Quantum Chemistry calculations with few Slater Determinants
A few hundred optimized non-orthogonal Slater determinants achieve lower variational energies than CCSD(T) for several molecules in double-zeta basis via an exact iterative orbital optimization and fourth-power scaling tensor contraction.