Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians.

Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the unknown analytic matrix elements of 1/rix1/rjy-type operators with fECGs. In the present work, one of the 1/r factors is approximated by a linear combination of Gaussians, which results in calculable integrals.

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules.

Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the quantum electrodynamics (QED) sector of the Standard Model. Do we have the computational tools, algorithms, and practical equations for the most possible complete computation of atoms and molecules within the QED sector? What is the fundamental equation to start with? Is it still Schrödinger's wave equation for molecular matter, or is there anything beyond that? This paper provides a concise overview of the relativistic QED framework and recent numerical developments targeting precision physics and spectroscopy applications with common features of the robust and successful relativistic quantum chemistry methodology.

QED corrections to the correlated relativistic energy: One-photon processes.

This work is a collection of initial calculations and formal considerations within the Salpeter-Sucher exact equal-time relativistic quantum electrodynamics framework. The calculations are carried out as preparation for the computation of pair, retardation, and radiative corrections to the relativistic energy of correlated two-spin-1/2-fermion systems. In this work, particular attention is paid to the retardation and the "one-loop" self-energy corrections, which are known to be among the largest corrections to the correlated relativistic energy.

The Bethe-Salpeter QED Wave Equation for Bound-State Computations of Atoms and Molecules.

Interactions in atomic and molecular systems are dominated by electromagnetic forces and the theoretical framework must be in the quantum regime. The physical theory for the combination of quantum mechanics and electromagnetism, quantum electrodynamics has been "established" by the mid-twentieth century, primarily as a scattering theory. To describe atoms and molecules, it is important to consider bound states.

Pivot invariance of multiconfiguration perturbation theory via frame vectors.

Multiconfiguration perturbation theory (MCPT) is a general framework for correcting the reference function of arbitrary structures. The variants of MCPT introduced so far differ in the specification of their zero-order Hamiltonian, i.e.