Related papers: Coupled-cluster calculations for valence systems a…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
The ground and low-lying collective states of a rotating system of $N=3$ bosons harmonically confined in quasi-two-dimension and interacting via repulsive finite-range Gaussian potential is studied in weakly to moderately interacting…
When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole is filled through a relaxation process that leads to a…
$\alpha$-cluster correlations in the ground states of $^{12}$C and $^{16}$O are studied. Because of the $\alpha$ correlations, the intrinsic states of $^{12}$C and $^{16}$O have triangle and tetrahedral shapes, respectively. The…
We present and analyze results of the relativistic coupled-cluster calculation of energies, hyperfine constants, and dipole matrix elements for the $2s$, $2p_{1/2}$, and $2p_{3/2}$ states of Li atom. The calculations are complete through…
In this work we study alpha-clustering in 18Ne and compare it with what is known about clustering in the mirror nucleus 18O. The excitation function of 18Ne was measured in inverse kinematics from the resonant elastic scattering reaction of…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
By correlating only the 1-particle states occupied in the reference determinant the conventional design for the single-reference R12/F12 explicitly-correlated methods biases them towards the ground state description thereby making treatment…
The cross sections for electron induced two-nucleon knockout reactions are evaluated for the example of the $^{16}$O(e,e$'$pn)$^{14}$N reaction leading to discrete states in the residual nucleus $^{14}$N. These calculations account for the…
We report quantum Monte Carlo calculations of ground and low-lying excited states for nuclei with A \leq 7 using a realistic Hamiltonian containing the Argonne v18 two-nucleon and Urbana IX three-nucleon potentials. A detailed description…
Electronic and vibrational degrees of freedom in atom-cluster collisions are treated simultaneously and self-consistently by combining time-dependent density functional theory with classical molecular dynamics. The gradual change of the…
Recent experimental evidence suggest the existence of three distinct V-valence states (V^{+4}, V^{+4.5} and V^{+5}) in the low-temperature phase of NaV_2O_5 in apparent discrepancy with the observed spin-gap. We investigate a novel spin…
We study the competition between alpha-type and conventional pair condensation in the ground state of nuclei with neutrons and protons interacting via a charge-independent pairing interaction. The ground state is described by a product of…
We perform no-core configuration interaction calculations for nuclei in the p-shell. We show that for typical light nuclei, a truncation on the total number of quanta in the many-body system converges much more rapidly than a full…
We propose a method to obtain adiabatic internuclear potentials via energy variation with the intercluster-distance constraint. The adiabatic $^{16}$O + $^{16,18}$O potentials obtained by the proposed method are applied to investigate the…
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…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
We investigate excited states of $^{18}$O by using the antisymmetrized molecular dynamics. It is found that five different types of cluster states exist which we call ${}^{14}{\rm C}+\alpha$, higher-nodal ${}^{14}{\rm C}+\alpha$, two…
An equation of motion phonon method, developed for even nuclei and recently extended to odd systems with a valence particle, is formulated in the hole-phonon coupling scheme and applied to A=15 and A=21 isobars with a valence hole. The…