相关论文: Calculation of Araki-Sucher correction for many-el…
The analytical calculation of the complete $\alpha\,(Z\,\alpha)^6$ one-loop radiative correction to energies of two-body systems with the angular momenta $l>0$, consisting of a pointlike particle and an extended-size nucleus with arbitrary…
The ground state energy of a many-electron system can be approximated by an variational approach in which the total energy of the system is minimized with respect to one and two-body reduced density matrices (RDM) instead of many-electron…
We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spacing of the grid of gausslets relatively large. The Gaussians…
The ground state of atoms from H to Ar was calculated using a self-interaction correction to local and gradient dependent density functionals. The correction can significantly improve the total energy and makes the orbital energies…
An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined.…
We present a method which computes many-electron energies and eigenfunctions by a full configuration interaction which uses a basis of atomistic tight-binding wave functions. This approach captures electron correlation as well as atomistic…
Momentum-space approach to calculation of one-electron energies and wave functions proposed initially by Fock for a hydrogen atom and considered later by Shibuya, Wulfman, and Koga for diatomic molecules is applied to clusters composed of…
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…
The electron-electron interaction correction of first order in $1/Z$ to the one-electron part of the nuclear recoil effect on binding energies in atoms and ions is considered within the framework of the rigorous QED approach. The…
The nuclear recoil correction to the bound-electron g factor in H-like atoms is calculated to first order in $m/M$ and to all orders in $\alpha Z$. The calculation is performed in the range Z=1-100. A large contribution of terms of order…
The need for accurate calculations on atoms and diatomic molecules is motivated by the opportunities and challenges of such studies. The most commonly-used approach for all-electron electronic structure calculations in general - the linear…
The finite nuclear size correction to the bound-electron g factor in hydrogenlike atoms is investigated in the range Z=1-20. An analytical formula for this correction which includes the non-relativistic and dominant relativistic…
The energy levels of hydrogen and helium atoms in strong magnetic fields are calculated in this study. The current work contains estimates of the binding energies of the first few low-lying states of these systems that are improvements upon…
We study QED corrections to operator matrix elements involving heavy composite particles (e.g., heavy-mesons, nuclei, and atoms). We define a new notion of reducible and irreducible graphs which is useful for systems with many discrete…
We present tables for the bound-state energies for atomic hydrogen. The tabulated energies include the hyperfine structure, and thus this work extends the work of Rev. Mod. Phys. {\bf 84}, 1527 (2012), which excludes hyperfine structure.…
The current status of bound state quantum electrodynamics calculations of transition energies for few-electron ions is reviewed. Evaluation of one and two body QED correction is presented, as well as methods to evaluate many-body effects…
Explicitly correlated quantum chemical calculations require calculations of five types of molecular integrals beyond the standard electron repulsion integrals. We present a novel scheme, which utilises general ideas of the…
The Marcus-Hush-Chidsey (MHC) model is well known in electro-analytical chemistry as a successful microscopic theory of outer-sphere electron transfer at metal electrodes, but it is unfamiliar and rarely used in electrochemical engineering.…
New stochastic approaches for the computation of electronic excitations are developed within the many-body perturbation theory. Three approximations to the electronic self-energy are considered: $G_0W_0$, $G_0W_0^tc$, and…
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…