Related papers: Saturated configuration interaction calculations f…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
Atomic spectra and other properties of superheavy element dubnium (Db, Z=105) are calculated using recently developed method combining configuration interaction with perturbation theory (the CIPT method, Dzuba et al, Phys. Rev. A, {\bf 95},…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
A version of the method of accurate calculations for few valence-electron atoms which combines linearized single-double coupled cluster method with the configuration interaction technique is presented. The use of the method is illustrated…
We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London…
Configuration interaction (CI) calculations in atoms with two valence electrons, carried out in the V(N-2) Hartree-Fock potential of the core, are corrected for core-valence interactions using many-body perturbation theory (MBPT). Two…
We calculate excitation energies for low states of nobelium, including states with open $5f$ subshell. An efficient version of the many-electron configuration-interaction method for treating the atom as a sixteen external electrons system…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
We present a new high-performance configuration interaction code optimally designed for the calculation of the lowest energy eigenstates of a few electrons in semiconductor quantum dots (also called artificial atoms) in the strong…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
High-precision calculations of the energy levels of the superheavy element Z=120 are presented. The relativistic Hartree-Fock and configuration interaction techniques are employed. The correlations between core and valence electrons are…
We use recently developed efficient versions of the configuration interaction method to perform {\em ab initio} calculations of the spectra of superheavy elements seaborgium (Sg, $Z=106$), bohrium (Bh, $Z=107$), hassium (Hs, $Z=108$) and…
A new method to calculate spectroscopic properties of deformed nuclei is proposed: configuration interaction on top of projected density functional theory (CI-PDFT). The general concept of this approach is discussed in the framework of…
We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…
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…
In inverted atomic ensembles, photon-mediated interactions give rise to Dicke superradiance, a form of many-body decay that results in a rapid release of energy as a photon burst. While originally studied in pointlike ensembles, this…
The calculation of interaction integrals is a bottleneck for the treatment of many-body quantum systems due to its high numerical cost. We conduct configuration interaction calculations of the few-electron states confined in III-V…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…