Related papers: Two-component relativistic equation-of-motion coup…
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…
A method and codes for two-step correlation calculation of heavy-atom molecules have been developed, employing the generalized relativistic effective core potential and relativistic coupled cluster (RCC) methods at the first step, followed…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
Using perturbed relativistic coupled-cluster (PRCC) theory we compute the ground state electric dipole polarizability, $\alpha$, of doubly ionized alkaline earth metal ions $\rm{Mg}^{2+}$, $\rm{Ca}^{2+}$, $\rm{Sr}^{2+}$, $\rm{Ba}^{2+}$ and…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
We introduce the electron attachment equation-of-motion pair coupled cluster doubles (EA-EOM-pCCD) ansatz, which allows us to inexpensively compute electron affinities, energies of unoccupied orbitals, and electron attachment spectra. We…
Introducing an active space approximation is inevitable for the quantum computations of chemical systems. However, this approximation ignores the electron correlations related to non-active orbitals. Here, we propose a computational method…
We present a novel approach to spin-adapted coupled cluster theory. This approach is based on the entanglement of an open-shell molecule with electrons in a non-interacting bath; together they form a closed-shell state. For the total…
We present a projection study for the first moments of the inclusive spin structure function for the proton and neutron from simulated doubly-polarized e+p and e+3He collision data expected from the Electron-Ion collider. For detection and…
To elucidate the spin dynamics of La$_{2-x}$Sr$_x$CuO$_4$, which couples with the charge degree of freedom, the spin excitations spanning the characteristic energy ($E_{\rm cross}$ $\sim$35-40 meV) are investigated for underdoped $x$ = 0.10…
We introduce affordable computational strategies for calculating orbital and pair-orbital energies in atomic and molecular systems. Our methods are based on the pair Coupled Cluster Doubles (pCCD) ansatz and its orbital-optimized variant.…
On the basis of the multi-orbital dynamical mean field theory, a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) is studied at five electrons per site. The numerical calculations are performed by employing the…
This paper investigates the equations of motion for a relativistic charged particle in a general magnetic field. By reformulating the dynamics in four-dimensional spacetime and separating the linear and nonlinear parts, we construct an…
The generalized relativistic effective core potential (GRECP) approach is employed in the framework of multireference single- and double-excitation configuration interaction (MRD-CI) method to calculate the spin-orbit (SO) splitting in the…
Using many-body perturbation theory within the $G_0W_0$ approximation, we explore routes for computing the ionization potential (IP), electron affinity (EA), and fundamental gap of three gas-phase molecules -- benzene, thiophene, and (1,4)…
The high-energy collective modes of particle-hole excitations across the spin-orbit gap in $\rm Sr_2IrO_4$ are investigated using the transformed Coulomb interaction terms in the pseudo-spin-orbital basis constituted by the $J=1/2$ and…
In this paper we have applied the cluster-expansion ansatz for the wave operator \Omega which incorporates the orbital relaxation and correlation effects in an efficient manner. We have used both ordinary and normal ordered cluster operator…
Most nonrelativistic electron correlation methods can be adapted to account for relativistic effects, as long as the relativistic molecular spinor integrals are available, from either a four-, two-, or one-component mean-field calculation.…
The transition energies and properties of the Ir$^{17+}$ ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) methods within the Dirac-Coulomb-Gaunt Hamiltonian framework.…
Investigation of elementary excitations has advanced our understanding of many-body physics governing most physical properties of matter. Recently spin-orbit excitons have drawn much attention, whose condensates near phase transitions…