English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We present the theory of a density matrix renormalization group (DMRG)algorithm which can solve for both the ground and excited states ofnon-Hermitian transcorrelated Hamiltonians, and show applications in \emph{abinitio} molecular systems. Transcorrelation (TC) accelerates the basis setconvergence rate by including known physics (such as, but not limited to, theelectron-electron cusp) in the Jastrow factor used for the similaritytransformation. It also improves the accuracy of approximate methods such ascoupled cluster singles and doubles (CCSD) as shown by some recent studies.However, the non-Hermiticity of the TC Hamiltonians poses challenges forvariational methods like DMRG. Imaginary-time evolution on the matrix productstate (MPS) in the DMRG framework has been proposed to circumvent this problem;but this is currently limited to treating the ground state, and has lowerefficiency than the time-independent DMRG (TI-DMRG), due to the need toeliminate Trotter errors. In this work, we show that with minimal changes tothe existing TI-DMRG algorithm, namely replacing the original Davidson solverwith the general Davidson solver to solve the non-Hermitian effectiveHamiltonians at each site for a few low-lying right eigenstates, and followingthe rest of the original DMRG recipe, one can find the ground and excitedstates with improved efficiency compared to the original DMRG whenextrapolating to the infinite bond dimension limit in the same basis set.Accelerated basis set convergence rate is also observed, as expected, withinthe TC framework.

Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems