Related papers: Core-valence correlations for atoms with open shel…
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…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
Accurate ab initio calculations of the energy levels of the superheavy elements Z=112 are presented. Relativistic Hartree-Fock and configuration interaction methods are combined with the many-body perturbation theory to construct the…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
We study quadrupole and monopole core polarization using harmonic oscillator wave funtions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
We present a simplified computational scheme in order to calculate the effects of electron correlations on the energy bands of diamond and silicon. By adopting a quasiparticle picture we compute first the relaxation and polarization effects…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Core-valence basis sets for the alkali and alkaline earth metals Li, Be, Na, Mg, K, and Ca are proposed. The basis sets are validated by calculating spectroscopic constants of a variety of diatomic molecules involving these elements.…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
Hylleraas-Configuration Interaction (Hy-CI) calculations on the ground $1^1$S state of helium atom are presented using s-, p-, d-, and f-Slater orbitals of both real and complex form. Techniques of construction of adapted configurations,…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
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…
We study quadrupole and monopole core polarization using harmonic oscillator wave functions but with different length parameters for the valence particle as compared to the core. We use perturbation theory with a delta interaction. The…
We present a full derivation of the interaction Hamiltonian for holes in silicon within the six-band envelope-function scheme, which appropriately describes the valence band close to the $\boldsymbol{\Gamma}$ point. The full structure of…
We calculate energies and hyperfine structure constants A and B for low-lying levels of $^{173}$Yb. The latter is treated as a two-electron atom. To account for valence-valence correlations the configuration interaction method is used.…
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons)…
Correlation functions as they can be observed in heavy-ion collisions using the femtoscopy technique are a powerful tool to study the interaction among different baryons or mesons. Specifically, the multi-nucleon correlation functions have…
With the binding energies and configurations determined experimentally, the root-mean-square radii are calculated for a number of single-particle states by numerically solving the Sch{\"o}rdinger equations. By studying the relations between…