Related papers: Ab initio coupled-cluster and configuration intera…
The Unitary Correlation Operator Method (UCOM) provides a means for nuclear structure calculations starting from realistic NN potentials. The dominant short-range central and tensor correlations are described explicitly by a unitary…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
In a previous paper we proposed a Projected Configuration Interaction method that uses sets of axially deformed single particle states to build up the many body basis. We show that the choice of the basis set is essential for the efficiency…
We calculate the charge form factor and the longitudinal structure function for $^{16}$O and compare with the available experimental data, up to a momentum transfer of 4 fm$^{-1}$. The ground state correlations are generated using the…
We introduce a unitary coupled-cluster (UCC) ansatz termed $k$-UpCCGSD that is based on a family of sparse generalized doubles (D) operators which provides an affordable and systematically improvable unitary coupled-cluster wavefunction…
We study the role of density-dependent low-momentum nucleon-nucleon interactions in describing the anomalously long beta decay lifetime of 14C. We approach this problem both from the perspective of chiral effective field theory, in which…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
It has been shown in the past that in a shell model calculation, restricted to 1Hbar*Omega 1p-1h configurations, the energy splitting between the lowest J=0-, T=0 and J=0-, T=1 states in 16O is mainly due to the tensor component of the…
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 a comprehensive study of $^{10-14}$B isotopes within the \textit{ab-initio} no-core shell model (NCSM) using realistic nucleon-nucleon (\textit{NN}) interactions. In particular, we have applied the inside non-local outside Yukawa…
No-core configuration interaction (NCCI) calculations for p-shell nuclei give rise to rotational bands, identified by strong intraband E2 transitions and by rotational patterns for excitation energies, electromagnetic moments, and…
We present computational chemistry data for small molecules ($CO$, $HCl$, $F_2$, $NH_4^+$, $CH_4$, $NH_{3}$, $H_3O^+$, $H{_2}O$, $BeH_{2}$, $LiH$, $OH^-$, $HF$, $HeH^+$, $H_2$), obtained by implementing the Unitary Coupled Cluster method…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The ab initio no-core shell model (NCSM) is extended to include a realistic three-body interaction in calculations for p-shell nuclei. The NCSM formalism is reviewed and new features needed in calculations with three-body forces are…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
Elastic-scattering phase shifts for four-nucleon systems are studied in an $ab$-$initio$ type cluster model in order to clarify the role of the tensor force and to investigate cluster distortions in low energy $d+d$ and $t+p$ scattering. In…
Classes of two-nucleon ($2N$) contact interactions are developed in configuration space at leading order (LO), next-to-leading order (NLO), and next-to-next-to-next-to-leading order (N3LO) by fitting the experimental singlet $np$ scattering…