Related papers: How to derive and compute 1,648 diagrams
We describe the second version (v2.0.0) of the code ADG that automatically (1) generates all valid off-diagonal Bogoliubov many-body perturbation theory diagrams at play in particle-number projected Bogoliubov many-body perturbation theory…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…
We use all-order relativistic many-body perturbation theory to study 5s^2 nl configurations of In I and Sn II. Energies, E1-amplitudes, and hyperfine constants are calculated using all-order method, which accounts for single and double…
Nuclear many-body calculations are computationally demanding. An estimate of their accuracy is often hampered by the limited amount of computational resources even on present-day supercomputers. We provide an extrapolation method based on…
Atomic properties of the 24 low-lying ns, np, nd, nf, and ng states in Th IV ion are calculated using the high-precision relativistic all-order method where all single, double, and partial triple excitations of the Dirac-Fock wave functions…
In the first order of perturbation theory, the total energy of a diatomic molecule in the ground state is calculated taking into account the Pauli principle and plasma oscillations of atomic electrons. The Fourier component of the potential…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
In the nonrelativistic many-electron approximation of the theory of photoionization of the atom in the formalism of secondary quantization and the theory of irreducible tensor operators, analytical structures for the quadrupole transition…
We present a simple formalism for the calculation of the derivatives of the electronic density matrix at any order, within density functional theory. Our approach, contrary to previous ones, is not based on the perturbative expansion of the…
The many-body dynamics of interacting electrons in condensed matter and quantum chemistry is often studied at the quasiparticle level, where the perturbative diagrammatic series is partially resummed. Based on Hedin's equations for…
Symmetry-breaking considerations play an important role in allowing reliable and accurate predictions of complex systems in quantum many-body simulations. The general theory of perturbations in symmetry-breaking phases is nonetheless…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
This paper presents the calculation of the electric transition dipole moment in a pre-Born-Oppenheimer framework. Electrons and nuclei are treated equally in terms of the parametrization of the non-relativistic total wave function, which is…
We develop two numerical methods to solve the differential equations with deviating arguments for the motion of two charges in the action-at-a-distance electrodynamics. Our first method uses St\"urmer's extrapolation formula and assumes…
This work examines the accuracy of different many-body methods for the calculations of parity violating electric dipole ($E1_{\text{PV}}$) amplitudes in atomic systems. In the last decade many different groups claim to achieve its accuracy…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real…
We calculate vacuum polarization corrections to the binding energies in neutral alkali atoms Na through to the superheavy element E119. We employ the relativistic Hartree-Fock method to demonstrate the importance of relaxation of the…
In the first order of the perturbation theory, the correction to the electronic terms of a diatomic molecule is calculated taking into account the Pauli principle.