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RSDFT-CIPSI-QMC/OLD/TODO.md

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RSDFT-CIPSI-QMC

Overleaf : https://www.overleaf.com/1388147284fqqydnrxrvnr

TODO

  • Intro Jastrow + single determinant = short-range correlation
    • CIPSI DZ : Shrinks Jastrow CIPSI TZ : Shrinks Jastrow more => CIPSI and Jastrow have significant overlap
    • Goal : Treat only what Jastrow can’t do with CIPSI
    • Mimic Jastrow by DFT => range-separated CIPSI
  • Protocol
    • Find mu by matching it with Jastrow or standard correlation factor
    • Compute RS-CIPSI
    • Add Jastrow
    • Compute DMC
    Plot Evar+EPT2 avec plusieurs mu
    • mu=0 : pure DFT -> Converges with 1 det
    • mu=inf : pure CIPSI -> Converges with Ndet
    • Improvement : Faster convergence with Ndet => Reduces size-consistence error due to truncation Demo : Example on atomization energy of H2O or N2H4. Goal : We need to find the smallest possible mu enabling a correct physical description

Articles a citer: - Optimization of nodal surfaces with CIPSI (LCPQ, Claudia) - FeS, excitation H2O