989 B
989 B
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
- 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