We present an ab initio study of electronically excited states of three-dimensional solids
using Gaussian-based periodic equation-of-motion coupled-cluster theory with single and …

Computationally efficient and accurate quantum mechanical approximations to solve the
many-electron Schrödinger equation are crucial for computational materials science …

Finite size error is commonly removed from coupled cluster theory calculations by N–1
extrapolations over correlation energy calculations of different system sizes (N), where the N …

We present ab initio absorption spectra of six three-dimensional semiconductors and
insulators calculated using Gaussian-based periodic equation-of-motion coupled-cluster …

Elucidating the impact of strong electronic interactions on the collective excitations of
metallic systems has been of longstanding interest, mainly due to the inadequacy of the …

Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio
method for the electronic structure of three-dimensional metals, for which second-order …

The Bethe–Salpeter equation (BSE) that results from the GW approximation to the self-
energy is a frequency-dependent (nonlinear) eigenvalue problem due to the dynamically …

We introduce a straightforward Gaussian process regression (GPR) model for the transition
structure factor of metal periodic coupled cluster singles and doubles (CCSD) calculations …

Recent calculations using coupled cluster on solids have raised the discussion of using a N–
1/3 power law to fit the correlation energy when extrapolating to the thermodynamic limit, an …

We compute the dielectric properties of freestanding and metal-supported borophene from
first-principles time-dependent density functional theory. We find that both the low-and high …