Related papers: Relativistic configuration-interaction calculation…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
We present extensive multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations including 106 states in doubly ionized silicon (Si III) and 45 states in triply ionized silicon (Si iv), which are important…
The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the…
Neutron matter, through its connection to neutron stars as well as systems like cold atom gases, is one of the most interesting yet computationally accessible systems in nuclear physics. The Configuration-Interaction Monte Carlo (CIMC)…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
The Configuration Interaction (CI) method using orbitals centered on the nucleus has recently been applied to calculate the interactions of positrons interacting with atoms. Computational investigations of the convergence properties of…
We present an ab initio method of calculation of isotope shift in atoms with a few valence electrons, based on the configuration-interaction calculation of energy. The main motivation for developing the method comes from the need to analyze…
Reliable tungsten spectroscopy is essential for modelling and diagnosing tungsten-containing plasmas, particularly in edge/divertor conditions where neutral tungsten (WI) is produced by sputtering and contributes to visible/near-UV…
We use the multiconfiguration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach (GRASP2K) to provide a consistent set of transition energies and radiative transition data for the lower…
Large-scale relativistic configuration-interaction method combined with many-body perturbation theory is consistently applied to calculations of the energy levels of the ground and inner-L-shell excited states of berylliumlike ions in the…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body…
The design and performance of future fusion power plants will depend on accurate atomic data for plasma-facing material and plasma impurity species. A leading candidate for the plasma-facing material is tungsten due to its high melting…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
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…
Effective Lagrangians suitable for a relativistic Hartree-Fock description of nuclear systems are presented. They include the 4 effective mesons $\sigma, \omega, \rho$ and $\pi$ with density-dependent meson-nucleon couplings. The criteria…
The total energies of twenty eight bound S-, P-, D-, F-, G-, H-, and I-states in the three-electron systems Li atom and Be+ ion, respectively, are determined with the use of the Configuration Interaction (CI) with Slater orbitals and L-S…
Based on relativistic wavefunctions from multiconfigurational Dirac-Hartree-Fock (MCDHF) and configuration interaction calculations, energy levels, radiative rates, and wavelengths are evaluated for all levels of 3s$^2$3p, 3s3p$^2$,…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…