Related papers: Spherical coupled-cluster theory for open-shell nu…
We apply Coupled Cluster Method to a strongly correlated lattice and develop the Spectral Coupled Cluster equations by finding an approximation to the resolvent operator, that gives the spectral response for an certain class of probe…
The energy spectrum of the $^{12}C$ nucleus with $(J^{\pi}, T)=(0^+,0)$ and $(2^+,0)$ is investigated in the framework of the multicluster dynamical model by using a deep $\alpha \alpha$-potential with forbidden states in the S and D waves.…
The ground state properties of N=Z doubly closed shell nuclei are studied within correlated basis function theory. A truncated version of the Urbana v14 realistic potential, with spin, isospin and tensor components, is adopted, together…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Coupled cluster theory is one of the most accurate electronic structure methods for predicting ground and excited state chemistry. However, the presence of numerical artifacts at electronic degeneracies, such as complex energies, has made…
Excited states in $^{14}$O have been investigated both experimentally and theoretically. Experimentally, these states were produced via neutron-knockout reactions with a fast $^{15}$O beam and the invariant-mass technique was employed to…
We present the results of Gaussian-based ground-state and excited-state equation-of-motion coupled-cluster theory with single and double excitations for three-dimensional solids. We focus on diamond and silicon, which are paradigmatic…
This paper presents a nonperturbative treatment of strong-coupling induced effects in atom-field systems which cannot be seen in traditional perturbative treatments invoking compromising assumptions such as the Born-Markov, rotating wave or…
Study of the N ~ Z nuclei in the mass-80 region is not only interesting due to the existence of abundant nuclear structure phenomena, but also important in understanding the nucleosynthesis in the rp-process. It is not feasible to apply a…
We investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules,…
The present paper is comprised of two parts. First, we give a brief survey of the theoretical framework for microscopic nuclear structure calculations starting from a free nucleon-nucleon potential. Then, we present some selected results of…
Processes related to electronically excited states are central in many areas of science, however accurately determining excited-state energies remains a major challenge in theoretical chemistry. Recently, higher energy stationary states of…
We present a method based on hyperspherical harmonics to solve the nuclear many-body problem. It is an extension of accurate methods used for studying few-body systems to many bodies and is based on the assumption that nucleons in nuclei…
Molecular fragment or embedding methods are powerful techniques for overcoming scalability limitations in electronic structure theory by dividing large molecular systems into individual units that are small enough to be treated using…
We perform a global sensitivity analysis of the binding energy and the charge radius of the nucleus $^{16}$O to identify the most influential low-energy constants in the next-to-next-to-leading order chiral Hamiltonian with two- and…
Despite their high accuracy, standard coupled cluster models cannot be used for nonadiabatic molecular dynamics simulations because they yield unphysical complex excitation energies at conical intersections between same-symmetry excited…
Background: Clustering phenomena in $N \neq Z$ nuclei provide an opportunity to understand the interplay between cluster and nucleon degrees of freedom. Purpose:To study resonances in the $^{18}$O spectrum, populated in $^{14}$C+$\alpha$…
We extend ground-state density-functional theory to excited states and provide the theoretical formulation for the widely used $\Delta SCF$ method for calculating excited-state energies and densities. As the electron density alone is…
A new theoretical method is proposed to describe the ground and excited cluster states of atomic nuclei. The method utilizes the equation-of-motion of the Gaussian wave packets to generate the basis wave functions having various cluster…
Three different cluster expansions for the evaluation of correlated one-body properties of s-p and s-d shell nuclei are compared. Harmonic oscillator wave functions and Jastrow type correlations are used, while analytical expressions are…