Ab Initio Excited States from the In-Medium Similarity Renormalization Group

TL;DR

This paper introduces two new methods combining IMSRG with TDA and EOM techniques to calculate excited states in closed-shell systems, demonstrating promising results and paving the way for advanced nuclear structure calculations.

Contribution

The paper presents novel IMSRG-based methods for excited state calculations, integrating TDA and EOM approaches for improved accuracy and stability.

Findings

TDA-IMSRG yields better accuracy when converged

EOM-IMSRG offers greater versatility and stability

Spectra agree reasonably with EOM-CC calculations

Abstract

We present two new methods for performing ab initio calculations of excited states for closed-shell systems within the in-medium similarity renormalization group (IMSRG) framework. Both are based on combining the IMSRG with simple many-body methods commonly used to target excited states, such as the Tamm-Dancoff approximation (TDA) and equations-of-motion (EOM) techniques. In the first approach, a two-step sequential IMSRG transformation is used to drive the Hamiltonian to a form where a simple TDA calculation (i.e., diagonalization in the space of $1$p$1$h excitations) becomes exact for a subset of eigenvalues. In the second approach, equations-of-motion (EOM) techniques are applied to the ground-state-decoupled IMSRG Hamiltonian to access excited states. We perform proof-of-principle calculations for parabolic quantum dots in two-dimensions and the closed shell nuclei $^{16}$O and $^{22}$O. We find that the TDA-IMSRG approach gives better accuracy than the EOM-IMSRG when calculations converge, but is otherwise lacking the versatility and numerical stability of the latter. Our calculated spectra are in reasonable agreement with analogous EOM-coupled-cluster (EOM-CC) calculations, which paves the way for more interesting applications of the EOM-IMSRG to calculations of consistently evolved observables such as electromagnetic strength functions and nuclear matrix elements, and extensions to nuclei within 1-2 nucleons of a closed shell by generalizing the EOM ladder operator to include particle-number nonconserving terms.