相关论文: Calculation of Araki-Sucher correction for many-el…

The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules.…

We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…

Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…

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…

Calculations of transition energies between low-lying states of mercury atom are performed in the frame of combined CI/MBPT2 method. Results of all-electron relativistic calculations (using the Dirac-Coulomb Hamiltonian) are compared with…

Nonadiabatic corrections in molecules composed of a few atoms are considered. It is demonstrated that a systematic perturbative expansion around the adiabatic solution is possible, with the expansion parameter being the electron-nucleus…

We calculate the electromagnetic and axial nuclear moments of the deuteron and triton as a function of their radius using a relativistic two-nucleon and three-nucleon model formulated on the light-cone. The results also provide an estimate…

A study is made of nuclear size corrections to the energy levels of single-electron atoms for the ground state of hydrogen like atoms. We consider Fermi charge distribution to the nucleus and calculate atomic energy level shift due to the…

Doping compounds can be considered a perturbation to the nuclear charges in a molecular Hamiltonian. Expansions of this perturbation in a Taylor series, i.e. quantum alchemy, has been used in literature to assess millions of derivative…

Explicitly-correlated F12 methods are becoming the first choice for high-accuracy molecular orbital calculations, and can often achieve chemical accuracy with relatively small gaussian basis sets. In most calculations, the many three- and…

Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…

We perform the calculation of all relativistic and quantum electrodynamic corrections of the order of $\alpha^6\,m$ to the ground electronic state of a hydrogen molecule and present improved results for the dissociation and the fundamental…

Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…

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…

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…

In high magnetic field calculations, anisotropic Gaussian type orbital (AGTO) basis functions are capable of reconciling the competing demands of the spherically symmetric Coulombic interaction and cylindrical magnetic ($B$ field)…

Electron correlation in finite and extended systems is often described in an effective single-particle framework within the $GW$ approximation. Here, we use the statically screened second-order exchange contribution to the self-energy…

We recalculate the leading relativistic corrections for the ground electronic state of the hydrogen molecule using variational method with explicitly correlated functions which satisfy the interelectronic cusp condition. The new…

In this paper we investigate higher-order corrections to the energies of bound states in hydrogen subjected to the external blackbody radiation field. In particular, within the framework of thermal quantum electrodynamics and $S$-matrix…

We apply the canonical perturbation theory to the semi--quantal hamiltonian of the SU(3) shell model. Then, we use the Einstein--Brillowin--Keller quantization rule to obtain an analytical semi--quantal formula for the energy levels, which…