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 investigate the core-level ionization energies of the bare uranyl ion (UO$_2^{2+}$) and its interaction with X-rays when it is hosted in the Cs$_2$UO$_2$Cl$_4$ crystalline environment using a recent implementation of the…
Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the…
The development of relativistic exact two-component (X2C) theory is briefly reviewed, with an emphasis on cost-effective treatments of relativistic two-electron contributions by means of model potential (MP) techniques and closely related…
We present an implementation of equation of motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions and a plane wave basis set. Our implementation of EOM-CCSD theory is applied to study $F$-centers in…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
We use the perturbed relativistic coupled-cluster theory to compute the static electric dipole polarizabilities of the singly ionized alkali atoms, namely, Na$^+$, $^+$, Rb$^+$, Cs$^+$ and Fr$^+$. The computations use the…
The relativistic coupled-cluster (RCC) method is a powerful many-body method, particularly in the evaluation of electronic wave functions of heavy atoms and molecules, and can be used to calculate various atomic and molecular properties.…
In this work we describe the rank-reduced variant of the equation-of-motion coupled cluster theory with complete inclusion of single, double, and triple excitations. The advantage of the proposed formalism in comparison with the canonical…
We report the first results of ab initio relativistic correlation calculation of the effective electric field on the electron, E_eff, in the ground state of the HI$^+$ cation. This value is required for interpretation of the suggested…
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…
We present the theory and the implementation of a low-cost four-component relativistic equation of motion coupled cluster method for ionized states based on frozen natural spinors. A single threshold (natural spinor occupancy) can control…
A relativistic coupled-cluster (RCC) theory is implemented to study electron impact excitations of atomic species. As a test case, the electron impact excitations of the $3s ~ ^2S_{1/2} - 3p ~ ^2P_{1/2;3/2}$ resonance transitions are…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
The successive ionization potentials (IPs) and electron affinities (EAs) for superheavy elements with $111 \leq Z \leq 114$, namely, Rg, Cn, Nh, and Fl are reexamined using the relativistic Fock-space coupled-cluster method with…
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to consider both time-dependent and…
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…
We have developed a reduced-cost non-Dyson third-order algebraic diagrammatic construction theory for the electron-attachment problem based on state-specific frozen natural orbitals. Density fitting and truncated natural auxiliary functions…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…