相关论文: The H$_2^+$ molecular ion: a solution
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
The validity of the widely used linear mixing approximation for the equations of state (EOS) of planetary ices is investigated at pressure-temperature conditions typical for the interior of Uranus and Neptune. The basis of this study are ab…
Muonic molecular ions $^6$Li$^{3+}d\mu$ and $^7$Li$^{3+}d\mu$ are studied numerically. Using the complex coordinate rotation method we found six rotational states (three for each isotope), which are resonant states with the life-time of an…
Highly accurate variational calculations, based on a few-parameter, physically adequate trial function, are carried out for the hydrogen molecule \hh in inclined configuration, where the molecular axis forms an angle $\theta$ with respect…
The combined all-electron and two-step approach is applied to calculate the molecular parameters which are required to interpret the ongoing experiment to search for the effects of manifestation of the T,P-odd fundamental interactions in…
We use the diagram technique for spin operators to calculate Green's functions and observables of the spin-1/2 quantum Heisenberg antiferromagnet on a square lattice. The first corrections to the self-energy and interaction are taken into…
We present upgraded theoretical predictions for inclusive and exclusive radiative decays of {\it B} mesons. Our results include those next-to-leading order corrections that have already been computed. Our best estimates in the Standard…
Absolute transition frequencies of the $2s\; ^2{\rm S}_{1/2} \rightarrow 2p\;^2\mathrm{P}_{1/2,3/2}$ transitions in Be$^+$ were measured for the isotopes $^{7,9-12}$Be. The fine structure splitting of the $2p$ state and its isotope…
Within the framework of a functional integral formalism incorporating ionic charge and hard-core (HC) interactions on an equal footing, we formulate a unified theory of equilibrium thermodynamics and ion association in charged solutions.…
Following the first principles the elements of the analytic theory of potential curves for diatomic molecules (diatomics) are presented. It is based on matching the perturbation theory at small internuclear distances $R$ and multipole…
We have developed a new type of self-consistent scheme within the $GW$ approximation, which we call quasiparticle self-consistent $GW$ (QS$GW$). We have shown that QS$GW$ rather well describes energy bands for a wide-range of materials,…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
The magnetic-dipole transition probabilities between the fine-structure levels (1s^2 2s^2 2p) ^2P_1/2 - ^2P_3/2 for B-like ions and (1s^2 2s 2p) ^3P_1 - ^3P_2 for Be-like ions are calculated. The configuration-interaction method in the…
The dissociation energy of H$_2$ represents a benchmark quantity to test the accuracy of first-principles calculations. We present a new measurement of the energy interval between the EF $^1\Sigma_g^+(v=0,N=1)$ state and the 54p1$_1$…
A simple method of variational calculations of the electronic structure of a two-electron atom/ion, primarily near the nucleus, is proposed. The method as a whole consists of a standard solution of a generalized matrix eigenvalue equation,…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
We investigate the interplay between three possible properties of stationary point processes: i) Finite Coulomb energy with short-scale regularization, ii) Finite $2$-Wasserstein transportation distance to the Lebesgue measure and iii)…
Over a two-year duration, we have compared the frequency of the 199Hg+ 5d106s 2S 1/2 (F=0)<-> 5d9 6s2 2D 5/2 (F=2) electric-quadrupole transition at 282 nm with the frequency of the ground-state hyperfine splitting in neutral 133Cs. These…
We use the two-electron wavefunctions (geminals) and the simple screened Coulomb potential proposed by Overhauser [Can. J. Phys. 73, 683 (1995)] to compute the pair-distribution function for a uniform electron gas. We find excellent…
This paper is an updated version of the lectures given at the XXIX International Meeting on Fundamental Physics in Sitges, Barcelona (February 2000). The measurements perforned at LEP and SLC have substantially improved the precision of the…