Matches in SemOpenAlex for { <https://semopenalex.org/work/W4308015867> ?p ?o ?g. }
Showing items 1 to 68 of
68
with 100 items per page.
- W4308015867 abstract "We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonians, and show applications in emph{ab initio} molecular systems. Transcorrelation (TC) accelerates the basis set convergence rate by including known physics (such as, but not limited to, the electron-electron cusp) in the Jastrow factor used for the similarity transformation. It also improves the accuracy of approximate methods such as coupled cluster singles and doubles (CCSD) as shown by some recent studies. However, the non-Hermiticity of the TC Hamiltonians poses challenges for variational methods like DMRG. Imaginary-time evolution on the matrix product state (MPS) in the DMRG framework has been proposed to circumvent this problem; but this is currently limited to treating the ground state, and has lower efficiency than the time-independent DMRG (TI-DMRG), due to the need to eliminate Trotter errors. In this work, we show that with minimal changes to the existing TI-DMRG algorithm, namely replacing the original Davidson solver with the general Davidson solver to solve the non-Hermitian effective Hamiltonians at each site for a few low-lying right eigenstates, and following the rest of the original DMRG recipe, one can find the ground and excited states with improved efficiency compared to the original DMRG when extrapolating to the infinite bond dimension limit in the same basis set. Accelerated basis set convergence rate is also observed, as expected, within the TC framework." @default.
- W4308015867 created "2022-11-07" @default.
- W4308015867 creator A5014439966 @default.
- W4308015867 creator A5055012249 @default.
- W4308015867 creator A5057149809 @default.
- W4308015867 creator A5071087761 @default.
- W4308015867 creator A5078226531 @default.
- W4308015867 creator A5079417538 @default.
- W4308015867 creator A5091737589 @default.
- W4308015867 date "2022-10-31" @default.
- W4308015867 modified "2023-10-16" @default.
- W4308015867 title "Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in emph{ab initio} Systems" @default.
- W4308015867 doi "https://doi.org/10.48550/arxiv.2211.00173" @default.
- W4308015867 hasPublicationYear "2022" @default.
- W4308015867 type Work @default.
- W4308015867 citedByCount "0" @default.
- W4308015867 crossrefType "posted-content" @default.
- W4308015867 hasAuthorship W4308015867A5014439966 @default.
- W4308015867 hasAuthorship W4308015867A5055012249 @default.
- W4308015867 hasAuthorship W4308015867A5057149809 @default.
- W4308015867 hasAuthorship W4308015867A5071087761 @default.
- W4308015867 hasAuthorship W4308015867A5078226531 @default.
- W4308015867 hasAuthorship W4308015867A5079417538 @default.
- W4308015867 hasAuthorship W4308015867A5091737589 @default.
- W4308015867 hasBestOaLocation W43080158671 @default.
- W4308015867 hasConcept C121332964 @default.
- W4308015867 hasConcept C17349429 @default.
- W4308015867 hasConcept C181500209 @default.
- W4308015867 hasConcept C19637589 @default.
- W4308015867 hasConcept C2778351468 @default.
- W4308015867 hasConcept C2781442258 @default.
- W4308015867 hasConcept C29547527 @default.
- W4308015867 hasConcept C32909587 @default.
- W4308015867 hasConcept C62520636 @default.
- W4308015867 hasConcept C68532491 @default.
- W4308015867 hasConcept C69523127 @default.
- W4308015867 hasConcept C84114770 @default.
- W4308015867 hasConcept C94940 @default.
- W4308015867 hasConceptScore W4308015867C121332964 @default.
- W4308015867 hasConceptScore W4308015867C17349429 @default.
- W4308015867 hasConceptScore W4308015867C181500209 @default.
- W4308015867 hasConceptScore W4308015867C19637589 @default.
- W4308015867 hasConceptScore W4308015867C2778351468 @default.
- W4308015867 hasConceptScore W4308015867C2781442258 @default.
- W4308015867 hasConceptScore W4308015867C29547527 @default.
- W4308015867 hasConceptScore W4308015867C32909587 @default.
- W4308015867 hasConceptScore W4308015867C62520636 @default.
- W4308015867 hasConceptScore W4308015867C68532491 @default.
- W4308015867 hasConceptScore W4308015867C69523127 @default.
- W4308015867 hasConceptScore W4308015867C84114770 @default.
- W4308015867 hasConceptScore W4308015867C94940 @default.
- W4308015867 hasLocation W43080158671 @default.
- W4308015867 hasLocation W43080158672 @default.
- W4308015867 hasOpenAccess W4308015867 @default.
- W4308015867 hasPrimaryLocation W43080158671 @default.
- W4308015867 hasRelatedWork W1520308336 @default.
- W4308015867 hasRelatedWork W1820200012 @default.
- W4308015867 hasRelatedWork W1965196931 @default.
- W4308015867 hasRelatedWork W2027085542 @default.
- W4308015867 hasRelatedWork W2034382765 @default.
- W4308015867 hasRelatedWork W220516433 @default.
- W4308015867 hasRelatedWork W3097125583 @default.
- W4308015867 hasRelatedWork W3113064176 @default.
- W4308015867 hasRelatedWork W4308015867 @default.
- W4308015867 hasRelatedWork W4324020329 @default.
- W4308015867 isParatext "false" @default.
- W4308015867 isRetracted "false" @default.
- W4308015867 workType "article" @default.