Related papers: A relativistic third-order algebraic diagrammatic …
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…
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…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
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 Dirac Hamiltonian $H^{\left(D\right)}$ for relativistic charged fermions minimally coupled to (possibly time-dependent) electromagnetic fields is transformed with a purpose-built flow equation method, so that the result of that…
The structure of the Dirac Hamiltonian in 3+1 dimensions is shown to emerge in a semi-classical approximation from a abstract spectral triple construction. The spectral triple is constructed over an algebra of holonomy loops, corresponding…
The development of the relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Hartree-Fock wave function are included to all orders of perturbation theory led to many important results for study…
We present new atomic data (radiative transitions rates and collision strengths) from large scale calculations and a non-LTE spectral model for Fe III. This model is in very good agreement with observed astronomical emission spectra, in…
Theory of one-electron transition density matrices has been formulated within the time-independent coupled cluster method for the polarization propagator [R. Moszynski, P. S. \.Zuchowski, and B. Jeziorski, Coll. Czech. Chem. Commun. {\bf…
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems. As a first application, this method is employed to…
We present a combined imaginary-time/real-time time-dependent (TD) approach for evaluating linear absorption spectra of open-shell systems at the electron attachment (EA) and ionization potential (IP) equation-of-motion coupled-cluster…
Accurate spectroscopic investigations of the heaviest elements are inherently challenging, due to their short lifetimes and low production yields. Success of such measurements requires both dedicated experimental techniques and strong…
We propose three-dimensional carbon (3D-C) structures based on the Archimedean lattices (ALs) by combining $sp^2$ bonding in the polygon edges and $sp^3$ bonding in the polygon vertices. By first-principles calculations, four types of 3D-C…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
We present the Dirac Hamiltonian formalism for a pair of $1$-form fields with a topological-like potential coupled to first-order gravity in three-dimensional spacetime. By considering the complete phase space, we derive the full structure…
This work proposes a new approach to study transport properties of highly correlated local structures. The method, dubbed the Logarithmic Discretization Embedded Cluster Approximation (LDECA), consists of diagonalizing a finite cluster…
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics simulations in the framework of the SHARC (surface hopping…
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 Relativistic Distorted-Wave Impulse Approximation is used to describe the $^3$He($e,e^\prime p$)$^2$H process. We describe the $^3$He nucleus within the adiabatic hyperspherical expansion method with realistic nucleon-nucleon…
Using the multiconfiguration Dirac-Hartree-Fock and the relativistic configuration interaction methods, a consistent set of transition energies and radiative transition data for the lowest 546 (623, 701, 745) states of the $3p^4 3d$, $3s…