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- W4288038551 abstract "In this work we develop a variational relativistic density matrix renormalization group (DMRG) approach within the exact-two-component (X2C) framework (X2C-DMRG), using spinor orbitals optimized with the two-component relativistic complete active space self-consistent field. We investigate fine-structure splittings of p- (Ga, In, Tl) and d-block (Sc, Y, La) atoms and excitation energies of monohydride molecules (GeH, SnH, and TlH) with X2C-DMRG calculations using an all-electron relativistic Hamiltonian in a Kramers-unrestricted basis. We find that X2C-DMRG yields accurate 2P and 2D splittings compared to multireference configuration interaction with singles and doubles (MRCISD). We also investigated the degree of symmetry breaking in the atomic multiplets and convergence of electron correlation in the total energies. Symmetry breaking can be large in some cases (∼30 meV); however, increasing the number of renormalized block states m for the DMRG optimization recovers the symmetry breaking by several orders of magnitude. Encouragingly, we find the convergence of electron correlation to be close to MRCISDTQ5 quality. Relativistic X2C-DMRG approaches are important for cases where spin–orbit coupling is significant and the underlying reference wave function requires a large determinantal space. We are able to obtain quantitatively correct fine-structure splittings for systems up to 1019 number of determinants with traditional CI approaches, which are currently unfeasible to converge for the field." @default.
- W4288038551 created "2022-07-27" @default.
- W4288038551 creator A5009916566 @default.
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- W4288038551 creator A5078658315 @default.
- W4288038551 creator A5080667640 @default.
- W4288038551 date "2022-07-26" @default.
- W4288038551 modified "2023-10-07" @default.
- W4288038551 title "Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group" @default.
- W4288038551 cites W1558867632 @default.
- W4288038551 cites W1828807789 @default.
- W4288038551 cites W1973224679 @default.
- W4288038551 cites W1976897869 @default.
- W4288038551 cites W1979831035 @default.
- W4288038551 cites W1988586411 @default.
- W4288038551 cites W1997641598 @default.
- W4288038551 cites W1999363310 @default.
- W4288038551 cites W2012778107 @default.
- W4288038551 cites W2016407890 @default.
- W4288038551 cites W2016581123 @default.
- W4288038551 cites W2023323975 @default.
- W4288038551 cites W2024366743 @default.
- W4288038551 cites W2028610229 @default.
- W4288038551 cites W2029393235 @default.
- W4288038551 cites W2032334443 @default.
- W4288038551 cites W2037768897 @default.
- W4288038551 cites W2044644454 @default.
- W4288038551 cites W2045282460 @default.
- W4288038551 cites W2052730670 @default.
- W4288038551 cites W2053337631 @default.
- W4288038551 cites W2069545642 @default.
- W4288038551 cites W2076646343 @default.
- W4288038551 cites W2093017373 @default.
- W4288038551 cites W2095747999 @default.
- W4288038551 cites W2097764239 @default.
- W4288038551 cites W2100456799 @default.
- W4288038551 cites W2102016180 @default.
- W4288038551 cites W2117546220 @default.
- W4288038551 cites W2123908305 @default.
- W4288038551 cites W2134809248 @default.
- W4288038551 cites W2155179619 @default.
- W4288038551 cites W2166364272 @default.
- W4288038551 cites W2201791752 @default.
- W4288038551 cites W2212266408 @default.
- W4288038551 cites W2265863330 @default.
- W4288038551 cites W2419113453 @default.
- W4288038551 cites W2466090568 @default.
- W4288038551 cites W2509334721 @default.
- W4288038551 cites W2518781646 @default.
- W4288038551 cites W2542706396 @default.
- W4288038551 cites W2560042962 @default.
- W4288038551 cites W2569888049 @default.
- W4288038551 cites W2612350323 @default.
- W4288038551 cites W2732501976 @default.
- W4288038551 cites W2805046858 @default.
- W4288038551 cites W2884507689 @default.
- W4288038551 cites W2897890122 @default.
- W4288038551 cites W2903135859 @default.
- W4288038551 cites W2935577838 @default.
- W4288038551 cites W2942403916 @default.
- W4288038551 cites W2944200226 @default.
- W4288038551 cites W2950180343 @default.
- W4288038551 cites W2952708618 @default.
- W4288038551 cites W2963223188 @default.
- W4288038551 cites W2972444344 @default.
- W4288038551 cites W2977314084 @default.
- W4288038551 cites W3002596439 @default.
- W4288038551 cites W3015771591 @default.
- W4288038551 cites W3028468871 @default.
- W4288038551 cites W3083470822 @default.
- W4288038551 cites W3083759153 @default.
- W4288038551 cites W3084506637 @default.
- W4288038551 cites W3098469915 @default.
- W4288038551 cites W3099069093 @default.
- W4288038551 cites W3100370963 @default.
- W4288038551 cites W3102127896 @default.
- W4288038551 cites W3103713775 @default.
- W4288038551 cites W3105229478 @default.
- W4288038551 cites W3122262443 @default.
- W4288038551 cites W3135598334 @default.
- W4288038551 cites W3173904999 @default.
- W4288038551 cites W4200187817 @default.
- W4288038551 cites W4206478929 @default.
- W4288038551 cites W4220992055 @default.
- W4288038551 cites W4224304501 @default.
- W4288038551 cites W4225090597 @default.
- W4288038551 cites W4226375273 @default.
- W4288038551 cites W4285392001 @default.
- W4288038551 cites W628004179 @default.
- W4288038551 doi "https://doi.org/10.1021/acs.jpca.2c02150" @default.
- W4288038551 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35881436" @default.
- W4288038551 hasPublicationYear "2022" @default.
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