Related papers: Relativistic Equation of Motion Coupled-Cluster Me…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
We have implemented noniterative triples corrections to the energy from coupled-cluster with single and double excitations (CCSD) within the 1-electron exact two-component (1eX2C) relativistic framework. The effectiveness of both the…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
This work presents precise calculations of important electromagnetic transition amplitudes along with detail of their many-body correlations using relativistic coupled cluster method. Studies of hyperfine interaction constants, useful for…
Relativistic atomic structure calculations are carried out in alkaline-earth-metal ions using a semiempirical-core-potential approach. The systems are partitioned into frozen-core electrons and an active valence electron. The core orbitals…
The diffusion Monte Carlo (DMC), auxiliary field quantum Monte Carlo (AFQMC), and equation-of-motion coupled cluster (EOM-CC) methods are used to calculate the electron binding energy (EBE) of the non-valence anion state of a model…
We study the electron correlation effects in the calculations of isotope shifts in Na and Mg+ using the relativistic coupled-cluster method. The trends of the correlation effects are explicitly discussed and comparison of the present…
The continuum-discretized coupled-channels (CDCC) method is used to study the breakup of weakly-bound nuclei at intermediate energies collisions. For large impact parameters, the Eikonal CDCC (E-CDCC) method was applied. The effects of…
We report a highly accurate \textit{ab initio} study of the ionization potential (IP) and electron affinity (EA) of element 119. Electronic correlation are treated within the relativistic coupled cluster theory including excitations up to…
The spin-half XXZ model on the linear chain and the square lattice are examined with the extended coupled cluster method (ECCM) of quantum many-body theory. We are able to describe both the Ising-Heisenberg phase and the XY-Heisenberg…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
In this contribution we present calculations performed for interacting electron systems within a non-perturbative formulation of the cluster theory. Extrapolation of the model to describe the time dependence of the interacting systems is…
We present the positron coupled cluster singles and doubles (POS-CCSD) method to calculate positron binding energies in molecules. This framework treats electrons and positrons on an equal footing and includes up to simultaneous…
Fully relativistic approach to evaluate the correlation effects in highly charged ions is presented. The interelectronic-interaction contributions of first and second orders in $1/Z$ are treated rigorously within the framework of…
Unpolarized 800 MeV proton inelastic scatterings from an s-d shell nucleus $^{22}$Ne are analyzed using phenomenological optical potentials in the Dirac coupled channel formalism. The first-order rotational collective model is used to…
The calculations of the first and the second ionization potentials of lawrencium and lutetium and the electron affinity of lawrencium are performed within the relativistic coupled cluster framework. These results are corrected by including…
Dirac coupled channel calculations are performed phenomenologically for the high-lying excited states that belong to the 2$^+$ gamma vibrational band at the 800-MeV polarized proton inelastic scatterings from the s-d shell nuclei, $^{24}$Mg…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
The exact Dirac equation for the energy-dependent Coulomb (EDC) potential including a Coulomb-like tensor (CLT) potential has been studied in the presence of spin and pseudospin (p-spin) symmetries with arbitrary spin-orbit quantum number…