A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations
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CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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.
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.
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Low-rank compression of two-electron reduced density matrices
A structure-preserving low-rank factorization of 2RDMs achieves linear rank scaling with system size and ~99% compression while retaining chemical accuracy for correlated states.
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Don't Get Your Kroneckers in a Twist: Gaussian Processes on High-Dimensional Incomplete Grids
CUTS-GPR performs numerically exact Gaussian process regression with near-linear scaling in training points N and low-order polynomial scaling in dimensions D by exploiting additive kernels on incomplete grids.
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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.
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Selecting optimal unrestricted Hartree-Fock trial wavefunctions for phaseless auxiliary-field quantum Monte Carlo: Accuracy and limitations in modeling three iron-sulfur clusters
Chemical properties and symmetries, not variational energy, should guide UHF trial selection for ph-AFQMC on iron-sulfur clusters, yielding accurate energies despite suboptimal sampling and bias compensation.