Predicting the FCI Energy of Large Systems to Chemical Accuracy from Restricted Active Space Density Matrix Renormalization Group Calculations
Gero Friesecke,
Gergely Barcza,
Örs Legeza
Abstract:We
theoretically derive and validate with large scale simulations
a remarkably accurate power law scaling of errors for the restricted
active space density matrix renormalization group (DMRG-RAS) method
[J. Phys. Chem. A 126, 9709] in electronic structure calculations.
This yields a new extrapolation method, DMRG-RAS-X, which reaches
chemical accuracy for strongly correlated systems such as the chromium
dimer, dicarbon up to a large cc-pVQZ basis and even a large chemical
complex such as the FeMoco with signif… Show more
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