Related papers: All-order relativistic computations for atoms and …
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
An algorithm, based on numerical description of the terms of many-body perturbation theory (Goldstone diagrams), is presented. The algorithm allows the use of the same piece of computer code to evaluate any particular diagram in any…
A variational approach is used to develop a robust numerical procedure for solving the nonlinear Poisson-Boltzmann equation. Following Maggs et al., we construct an appropriate constrained free energy functional, such that its…
The shift of atomic energy levels due to hadronic vacuum polarization is evaluated in a semiempirical way for hydrogenlike ions and for muonic hydrogen. A parametric hadronic polarization function obtained from experimental cross sections…
A general Hamiltonian theory for the adiabatic motion of relativistic charged particles confined by slowly-varying background electromagnetic fields is presented based on a unified Lie-transform perturbation analysis in extended phase space…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
We investigate the application of the Sturmian basis set in relativistic atomic structure calculations. We propose a simple implementation of this approach and demonstrate its ability to provide various quantities for hydrogen-like ions,…
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…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
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.…
It is known that the variational methods are the most powerful tool for studying the Coulomb three-body bound state problem. However, they often suffer from loss of stability when the number of basis functions increases. This problem can be…
The triplet contribution is computed to the 1 and 2 $^1S^\text{e}_0$ states of the He atom, to the $1\ ^1S^\text{e}_0$ state of the Li$^+$ and Be${^{2+}}$ ions, and to the $X\ ^1\Sigma_\text{g}^+$ ground state of the H$_2$ molecule by…
In our work we construct a Hamiltonian, whose eigenstates approximate the solutions of the self-consistent Hartree-Fock equations for nonrelativistic atoms and ions. Its eigenvalues are given by completely algebraic expressions and the…
It usually writes the boundary condition of the wave equation in the Coulomb field as a rough form without considering the size of the atomic nucleus. The rough expression brings on that the solutions of the Klein-Gordon equation and the…
A computational method is proposed to calculate bound and resonant states by solving the Klein-Gordon and Dirac equations for real and complex energies, respectively. The method is an extension of a non-relativistic one, where the potential…
We propose a relativistic one-parameter Hermitian theory for the Coulomb problem with an electric charge greater than 137. In the non-relativistic limit, the theory becomes identical to the Schr\"odinger-Coulomb problem for all Z. Moreover,…
In this chapter we focus first on the theoretical methods and relevant computational approaches to calculate the electronic structure of atoms, molecules, and clusters containing heavy elements for which relativistic effects become…
We present a method for treatment of three charged particles. The proposed method has universal character and is applicable both for bound and continuum states. A finite rank approximation is used for Coulomb potential in three-body system…
Last years witnessed a remarkable interest in application of quantum computing for solving problems in quantum chemistry more efficiently than classical computers allow. Very recently, even first proof-of-principle experimental realizations…
We present relativistic many-body calculations of total electron binding energy of neutral atoms up to element $Z=120$. Binding energy for ions may be found by subtracting known ionization potentials. Accuracy of the results for $17<Z…