相关论文: Investigating properties of Cl$^-$ and Au$^-$ ions…
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…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
We combine the electron attachment (EA) and ionization potential (IP) equation-of-motion (EOM) coupled-cluster (CC) approaches with the CC($P$;$Q$) formalism. The resulting methodologies are used to describe the electronic states of several…
In this work, we investigate the applicability of the core-polarization-corrected Dirac--Fock method, formulated within the framework of the local Dirac--Hartree--Fock (LDF) potential, for the accurate determination of static scalar and…
Motivated by experimental evidence for mixed-valence correlations affecting the neutralization of strontium ions on gold surfaces we set up an Anderson-Newns model for the Sr:Au system and calculate the neutralization probability $\alpha$…
The non-resonant two-photon ionization of hydrogen-like ions is studied in second-order perturbation theory, based on the Dirac equation. To carry out the summation over the complete Coulomb spectrum, a Green function approach has been…
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…
Having a detailed theoretical knowledge of the low-energy structure of the heavy odd-mass nucleus $^{197}$Au is of prime interest as the structure of this isotope represents an important input to theoretical simulations of collider…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
Relativistic calculations of the electronic structure of the superheavy element of the eighth period $-$ eka-francium ($Z=119$) and its homologues, which form the group of alkali metals, are performed in the framework of the…
A fully relativistic calculation of the double photoionization of helium-like atoms is presented. The approach is based on the partial-wave representation of the Dirac continuum states and accounts for the retardation in the…
In this study, we report a comprehensive calculation of static dipole polarizabilities for group 12 elements using the finite-field approach in conjunction with the relativistic coupled-cluster method, including single, double, and…
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…
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector…
Near-critical binary mixtures containing ions and confined between two charged and selective surfaces are studied within a Landau-Ginzburg theory extended to include electrostatic interactions. Charge density profiles and the effective…
We study the physics of Dirac fermions in a gapped graphene monolayer containing two Coulomb impurities. For the case of equal impurity charges, we discuss the ground-state energy using the linear combination of atomic orbitals (LCAO)…
In the molecular quantum chemistry community, coupled-cluster (CC) methods are well-recognized for their systematic convergence and reliability. The extension of the theory to extended systems has been comparably recent, so that…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
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.…
Ultracold diatomic molecules find application in quantum studies ranging from controlled chemistry and precision measurement physics to quantum many-body simulation and potentially quantum computing. Accurate knowledge of molecular…