Related papers: Ab initio coupled-cluster and configuration intera…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
A linked cluster expansion for the calculation of ground state observables of complex nuclei with realistic interactions has been used to calculate the ground state energy, density and momentum distribution of 16O and 40Ca. Using the same…
We perform ab initio calculations for nuclei around ^{16}O, ^{40}Ca, and ^{56}Ni using realistic nucleon-nucleon forces. In particular, ^{56}Ni is computed as the heaviest nucleus in this kind of ab initio calculation. Ground-state and…
A Cholesky decomposition (CD)-based implementation of relativistic two-component coupled-cluster (CC) and equation-of-motion CC (EOM-CC) methods using an exact two-component Hamiltonian augmented with atomic-mean-field spin-orbit integrals…
Radiation damage in structural materials is a major challenge for advanced nuclear energy systems, and niobium is of particular interest due to its high melting point, mechanical strength, and corrosion resistance. To better understand its…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…
Variational calculations of ground-state properties of $^4$He, $^{16}$O, and $^{40}$Ca are carried out employing realistic phenomenological two- and three-nucleon potentials. The trial wave function includes two- and three-body correlations…
Hybrid quantum-classical approaches offer potential solutions to quantum chemistry problems, yet they often manifest as constrained optimization problems. Here, we explore the interconnection between constrained optimization and generalized…
The initial-state geometry in relativistic heavy-ion collisions provides a novel probe to nuclear cluster structure. For $^{20}$Ne, a novel approach is proposed to distinguish between the cluster configurations (5$\alpha$ versus $\alpha +…
We propose a non-iterative, post hoc correction to the unitary coupled cluster theory with single, double, and triple excitations (UCCSDT) ansatz, which considers the leading-order effects of neglected quadruple excitations. We present two…
The Projected Configuration Interaction (PCI) method starts from a collection of mean-field wave functions, and builds up correlated wave functions of good symmetry. It relies on the Generator Coordinator Method (GCM) techniques, but it…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
Relativistic $^{16}$O +$^{16}$O collisions probe the Quark-Gluon Plasma formed in small systems, while their collective phenomena illuminate the structure of $^{16}$O. Recently, various configurations of $^{16}$O from \textit{ab initio}…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We discuss computational aspects of the spherical coupled-cluster method specific to the nuclear many-body problem. Using chiral nucleon-nucleon interaction at next-to-next-to-next-to leading order (N3LO) with cutoff Lambda = 500MeV, we…
When the number of strongly correlated electrons becomes larger, the single-reference coupled-cluster (CC) CCSD, CCSDT, etc. hierarchy displays an erratic behavior, while traditional multi-reference approaches may no longer be applicable…
We report an implementation of the core-valence separation approach to the 4-component relativistic Hamiltonian based equation-of-motion coupled-cluster with singles and doubles theory (CVS-EOM-CCSD), for the calculation of relativistic…
The curse of dimensionality (COD) limits the current state-of-the-art {\it ab initio} propagation methods for non-relativistic quantum mechanics to relatively few particles. For stationary structure calculations, the coupled-cluster (CC)…