Related papers: Saturated configuration interaction calculations f…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
We present relativistic many-body perturbation theory plus configuration interaction (MBPT+CI) calculations of the lowest four excited states of Ni$^{12+}$, a promising candidate for highly charged ion (HCI) optical clocks. By combining the…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established scanning probe techniques are capable tools for the…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
A multiscale approach was adopted for the calculation of confined states in self-assembled semiconductor quantum dots (QDs). While results close to experimental data have been obtained with a combination of atomistic strain and…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
We calculate the one-photon exchange contribution to the interatomic interaction potential between electrically neutral, identical atoms, one of which is assumed to be in an excited state, by matching the scattering matrix (S matrix)…
A high-precision hypernuclear experiment has been performed at the Mainz Microtron (MAMI) to determine the hypertriton {\Lambda} binding energy via decay-pion spectroscopy. A key element of this measurement is an accurate calibration of the…
Spin properties of two interacting electrons in a quantum dot (QD) embedded in a nanowire with controlled aspect ratio and longitudinal magnetic fields are investigated by using a configuration interaction (CI) method and exact…
This paper investigates the configurational entropic content of hadron-nucleus collisions. Hadron multiplicities and Au nuclei are employed to compute the critical points of the configurational entropy as a function of the saturation scale…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…
Recent advances in scanning transmission electron and scanning probe microscopies have opened exciting opportunities in probing the materials structural parameters and various functional properties in real space with angstrom-level…
We report the linear optical absorption spectra of aluminum clusters Al$_{n}$ (n=2--5) involving valence transitions, computed using the large-scale all-electron configuration interaction (CI) methodology. Several low-lying isomers of each…
Multi-partite entanglement is fundamental to emerging quantum technologies such as quantum networks, which ultimately require devices with strong light-matter interactions and long coherence times. Here, we introduce nanobeam photonic…
Molecular dynamics (MD) simulation, which is considered an important tool for studying physical and chemical processes at the atomic scale, requires accurate calculations of energies and forces. Although reliable energies and forces can be…
While being of persistent interest for the integration of lattice-matched laser devices with silicon circuits, the electronic structure of dilute nitride III/V-semiconductors has presented a challenge to ab initio computational approaches.…
Even when starting with a very poor initial guess, the iterative configuration interaction (iCI) approach can converge from above to full CI very quickly by constructing and diagonalizing a small Hamiltonian matrix at each…
The dynamics of scattering on light nuclei is numerically expensive using standard methods. Fortunately, recent developments allow one to factor the relevant quantities for a given probe into a convolution of an $n$-body Transition Density…