相关论文: The H$_2^+$ molecular ion: a solution

The full analytical solution of the Schr\"{o}dinger equation for the hydrogen molecular ion $H_2^+$ (special case of the quantum tree-body problem with the Coulomb interaction) is obtained first. The solution shows that the total wave…

The relativistic second-order corrections at orders $m\alpha^6$ and $m\alpha^6(m/M)$ in hydrogen molecular ions are calculated. Convergence of numerical results is studied, which allows estimating the relative numerical uncertainty to be…

The maximal acceleration corrections to the Lamb shift of one--electron atoms are calculated in a non--relativistic approximation. They are compatible with experimental results, are in particularly good agreement with the $2S-2P$ Lamb shift…

We discuss the numerical solution of initial value problems for $\varepsilon^2\,\varphi''+a(x)\,\varphi=0$ in the highly oscillatory regime, i.e., with $a(x)>0$ and $0<\varepsilon\ll 1$. We analyze and implement an approximate solution…

The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…

We calculate the pion self-energies in asymmetric nuclear matter in the two-loop approximation of chiral perturbation theory. We find three types of corrections beyond the well-known linear density approximation. The resulting s-wave…

By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…

High-temperature series are computed for a generalized $3d$ Ising model with arbitrary potential. Two specific ``improved'' potentials (suppressing leading scaling corrections) are selected by Monte Carlo computation. Critical exponents are…

We develop a generalization of the Kohn-Sham density functional theory (KS-DFT) + Hubbard $U$ (DFT+$U$) method to the excited-state regime. This has the form of Hubbard $U$ corrected linear-response time-dependent DFT, or `TDDFT+$U$'.…

We use advanced computational techniques to study the electronic structure of the Hf$^{12+}$ ion, with the goal of assessing its potential for use in highly accurate atomic optical clocks and search for new physics. Such clocks should…

We show that the expression of the high-density (i.e small-$r_s$) correlation energy per electron for the one-dimensional uniform electron gas can be obtained by conventional perturbation theory and is of the form $\Ec(r_s) = -\pi^2/360 +…

The quantum electrodynamic Araki-Sucher correction arising from the interaction between electrons and nuclei is calculated for rovibrational energy levels of the hydrogen molecule and its isotopologues. The corresponding expectation value…

Compared to other stable isotopes of $\rm{Yb}^+$, $^{173}\rm{Yb}^+$ has a richer hyperfine structure, which leads to more favorable clock transitions, spectroscopic techniques for probing new physics, and more sophisticated quantum…

We critically examine the current status of theoretical calculations of the energies, the fine structure, and the isotope shift of the lowest-lying states of helium, searching for unresolved discrepancies with experiments. Calculations are…

We use a diode laser locked to a Rb transition as the frequency reference along with a scanning Michelson interferometer to make precise measurements on the $D_1$ and $D_2$ lines of potassium. The Rb reference frequency is known with…

Coulomb corrections for quasi-elastic scattering of electrons by nuclei are calculated using eikonal distorted waves. Corrections to the lowest-order eikonal approximation are included in order to obtain accurate results. Spin-dependent…

In light of its ubiquitous presence in the interstellar gas, the chemistry and reactivity of the HCO+ ion requires special attention. The availability of up-to-date collisional data between this ion and the most abundant perturbing species…

QED theory of the hyperfine splitting of the $1s$ and $2s$ state in hydrogen isotopes and helium-3 ion is considered. We develop an accurate theory of a specific difference 8E_{HFS}(2s)-E_{HFS}(1s). We take into account fourth order…

Previously a compact formula for total reaction cross section for heavy-ion collisions as a function of energy was obtained by treating the angular momentum $l$ as a continuous variable. The accuracy of the continuum approximation is…

Hybrid density functional (HDF) approximations usually deliver higher accuracy than local and semilocal approximations to the exchange-correlation functional, but this comes with drastically increased computational cost. Practical…