Related papers: A Reduced Cost Four-Component Relativistic Unitary…
While limited coupled cluster theory is \textit{formally} nonvariational, it is not broadly appreciated whether this is a major issue \textit{in practice}. We carried out a detailed comparison with \textit{de facto} full CI energies for a…
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated…
We consider the sampling of the coupled cluster expansion within stochastic coupled cluster theory. Observing the limitations of previous approaches due to the inherently non-linear behaviour of a coupled cluster wavefunction representation…
This paper introduces a novel ansatz-based technique for solution of the Hubbard model over two length scales. Short range correlations are treated exactly using a dynamical cluster approximation QMC simulation, while longer-length-scale…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
The coupled cluster method has been applied to the eigenvalue problem lattice Hamiltonian QCD (without quarks) for SU(2) gauge fields in two space dimensions. Using a recently presented new formulation and the truncation prescription of Guo…
Multicomponent systems are defined as chemical systems that require a quantum mechanical description of two or more different types of particles. Non-Born-Oppenheimer electron-nuclear interactions in molecules, electron-hole interactions in…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
The unitary coupled cluster (UCC) ansatz is a promising tool for achieving high-precision results using the variational quantum eigensolver (VQE) algorithm in the NISQ era. However, results on quantum hardware are thus far very limited and…
Quantum chemistry calculations of large, strongly correlated systems are typically limited by the computation cost that scales exponentially with the size of the system. Quantum algorithms, designed specifically for quantum computers, can…
A review of the coupled cluster method (CCM) applied to lattice quantum spin systems is presented here. The CCM formalism is explained and an application to the spin-half {\it XXZ} model on the square lattice is presented. Low orders of…
Quantum computation represents a revolutionary approach for solving problems in quantum chemistry. However, due to the limited quantum resources in the current noisy intermediate-scale quantum (NISQ) devices, quantum algorithms for large…
Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…
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…
This study implements the full multicomponent third-order (MP3) and fourth-order (MP4) many-body perturbation theory methods for the first time. Previous multicomponent studies have only implemented a subset of the full contributions and…
We report an efficient implementation of the ionization potential (IP) variant of the equation-of-motion coupled cluster (IP-EOM-CC) method based on the exact two-component atomic mean field (X2CAMF) framework, utilizing Cholesky…
The translational invariant formulation of the coupled-cluster method is presented here at the complete SUB(2) level for a system of nucleons treated as bosons. The correlation amplitudes are solution of a non-linear coupled system of…
We present a study of the two dimensional circular quantum dot model Hamiltonian using a range of quantum chemical ab initio methods. Ground and excited state energies are computed on different levels of perturbation theories including the…