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Immense interest in quantum computing has prompted development of electronic structure methods that are suitable for quantum hardware. However, the slow pace at which quantum hardware progresses, forces researchers to implement their ideas…
We present the implementation of relativistic coupled cluster quadratic response theory (QR-CC), following our development of relativistic equation of motion coupled cluster quadratic response theory (QR-EOMCC) [X. Yuan et al., J. Chem.…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster method for the double electron attachment problem. In this work, the exact two-component Hamiltonian within the atomic mean-field…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we examine Lindgren's normal-ordered exponential ansatz to correlate…
We have combined our adaptive configuration interaction (ACI) [J.B. Schriber and F.A. Evangelista, J. Chem. Phys. 144, 161106 (2016)] with a density-fitted implementation of the second-order perturbative multireference driven similarity…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
We present a quantum linear response (qLR) approach within an active-space framework for computing indirect nuclear spin-spin coupling constants, a key ingredient in NMR spectra predictions. The method employs the unitary coupled cluster…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
Reconciliation is a crucial procedure in post-processing of continuous variable quantum key distribution (CV-QKD) system, which is used to make two distant legitimate parties share identical corrected keys. The adaptive reconciliation is…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge…
A modification of the widely-used spin-lock-induced crossing (SLIC) procedure is proposed for the solution nuclear magnetic resonance (NMR) of strongly coupled nuclear spin systems, including singlet NMR and parahydrogen-enhanced…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
We present an implementation of a damped response framework for calculating resonant inelastic X-ray scattering (RIXS) at the equation-of-motion coupled cluster singles and doubles (CCSD) and second-order approximate coupled cluster singles…
We present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster method for (1,1) sector of Fock space. The use of natural orbital significantly reduces the computational cost and can…
Coupled cluster theory is an attractive tool to solve the quantum many-body problem because its singles and doubles (CCSD) approximation is computationally affordable and yields about 90% of the correlation energy. Capturing the remaining…