Related papers: Relativistic unitary coupled cluster theory and ap…
An efficiency of the Tucker decomposition of amplitude tensors within the single-reference relativistic coupled cluster method with single and double excitations (RCCSD) was studied in a series of benchmark calculations for (AuCl)$_n$…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…
The factorized form of the unitary coupled cluster ansatz is a popular state preparation ansatz for electronic structure calculations of molecules on quantum computers. It often is viewed as an approximation (based on the Trotter product…
This work presents accurate ab initio determination of the hyperfine splitting for the ground state and few low-lying excited states of 113Cd+; important candidates for the frequency standard in the microwave region, using coupled-cluster…
The recent quantum information boom has effected a resurgence of interest in unitary coupled cluster (UCC) theory. Our group's interest in local energy landscapes of unitary ans\"atze prompted us to investigate the classical approach of…
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…
The previously proposed ansatz for density cumulant theory that combines orbital-optimization and a parameterization of the 2-electron reduced density matrix cumulant in terms of unitary coupled cluster amplitudes (OUDCT) is carefully…
The Coupled-Cluster theory is one of the most successful high precision methods used to solve the stationary Schr\"odinger equation. In this article, we address the mathematical foundation of this theory with focus on the advances made in…
We present an ab initio correlated approach to study molecules that interact strongly with quantum fields in an optical cavity. Quantum electrodynamics coupled cluster theory provides a non-perturbative description of cavity-induced effects…
We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…
In Coupled-Cluster (CC) theory, unphysical complex energies may arise in the presence of strong magnetic fields, near conical intersections, or in systems exhibiting complex Abelian point group symmetries. This issue originates from the…
These lecture notes present the capabilities of relativistic nuclear physics for the development of the physics of nuclear clusters. Nuclear track emulsion continues to be an effective technique for pilot studies that allows one, in…
We introduce a generalization of the quantum electrodynamic coupled cluster (QED-CC)wave function ansatz, to describe the strongly coupled light-matter system in an unpolarized optical Fabry-P\'erot cavity. This is achieved by explicitly…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
The dissociation energy, equilibrium distance, and spectroscopic constants for the $^1\Sigma_g^+$ ground state of the Yb$_2$ molecule are calculated. The relativistic effects are introduced through generalized relativistic effective core…
A practical high-accuracy relativistic method of atomic structure calculations for univalent atoms is presented. The method is rooted in the coupled-cluster formalism and includes non-perturbative treatment of single and double excitations…
We propose a new architecture for the measurement-based quantum computation model. The new design relies on small composite light-atom primary clusters. These are then assembled into cluster arrays using ancillary light modes and the actual…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Cluster states are useful in many quantum information processing applications. In particular, universal measurement-based quantum computation (MBQC) utilizes 2D cluster states, and topologically fault-tolerant MBQC requires cluster states…
We provide several examples and an intuitive diagrammatic representation demonstrating the use of two-qubit unitary transformations for mapping coupled spin Hamiltonians to simpler ones and vice versa. The corresponding dualities may be…