Related papers: Why is the ground state electron configuration for…
We derive a lower bound on the ground state energy of the Hubbard model for given value of the total spin. In combination with the upper bound derived previously by Giuliani, our result proves that in the low density limit, the leading…
At filling factor $\nu=1/m$, $m$ odd integer, I present variational ground-state and excited-state wave functions, of two-dimensional electron system with homogeneous ion background, that show the condensation into a liquid-crystal state.…
Within the simplest model of metals, namely a gas of electrons with Coulomb interactions, in the presence of a uniform background of positive charge to enforce electric neutrality of the system, we have derived a mechanism, by which the…
Rechargeable lithium, sodium, and aluminum metal-based batteries are among the most versatile platform for high-energy, cost effective electrochemical energy storage. Non-uniform metal deposition and dendrite formation on the negative…
Bound state properties of the four-electron lithium ion Li$^{-}$ in its ground $2^{2}S-$state and isotope-subsistuted ${}^{6}$Li$^{-}$ and ${}^{7}$Li$^{-}$ ions in their ground $2^1S-$state(s) are determined from the results of accurate,…
Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…
Highly accurate nonrelativistic ground-state wave function and energy of the lithium atom is obtained in the Hylleraas basis set. The leading relativistic corrections,as represented by Breit-Pauli Hamiltonian, are obtained in fair agreement…
It is shown that the non-relativistic ground state energy of helium-like and lithium-like ions with static nuclei can be interpolated in full physics range of nuclear charges $Z$ with accuracy of not less than 6 decimal digits (d.d.) or 7-8…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
It is shown that the ground-state and the lowest excited-states of two-dimensional electron system (2DES), with ion jellium background, correspond to partial crystal-like (with the period $L_{x}^{\square}=\sqrt{2 m \pi} \ell_{0}$)…
We calculate the ground state phase diagram of the homogeneous electron gas in two dimensions within the Hartree-Fock approximation. At high density, we find stable solutions, where the electronic charge and spin density form an…
A nonperturbative numerical evaluation of the one-photon electron self energy for the 3S and 4S states with charge numbers Z=1 to 5 is described. The numerical results are in agreement with known terms in the expansion of the self energy in…
The application of high pressure can fundamentally modify the crystalline and electronic structures of elements as well as their chemical reactivity, which could lead to the formation of novel materials. Here, we explore the reactivity of…
Electronic structure calculations carried out to estimate the free energies of Na(aq)+ exchange for lithium in LiM2(PO4)3 (LMP, M=Si4+,Ge4+,Ti4+,Sn4+,Zr4+) and Li1+xAlxM2-x(PO4)3 (LAMP; M=Ge4+,Ti4+, between 0 and 0.5) compounds in seawater.…
The one-loop self-energy correction to the hyperfine structure splitting of the 1s and 2s states of hydrogenlike ions is calculated both for the point and finite nucleus. The results of the calculation are combined with other corrections to…
Energy levels and fine-structure intervals of the $1s2l2l'$ core-excited states are calculated for ions along the Li isoelectronic sequence from argon to uranium. The calculation is performed by the relativistic configuration-interaction…
We report on first principles Self-Interaction Corrected LSD (SIC-LSD) calculations of electronic structure of LaMnO$_{3}$ in the cubic phase. We found a strong tendency to localisation of the Mn $e_{g}$ electron and to orbital ordering. We…
The ground state electronic structures of the actinide oxides AO, A2O3 and AO2 (A=U, Np, Pu, Am, Cm, Bk, Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density (SIC-LSD) approximation.…
Consider a one-dimensional system of \( N \) electrons subject to an external potential \( U \). Let \( E_{\rm el}(S) \) denote the ground state energy of the system with total spin \( S \). The Mattis--Lieb theorem asserts that, for a…
The practical usefulness of Relativistic Schr\"odinger Theory (RST) is tested by calculating approximately the energy difference between the excited singlet state $1s2s {}^1S_0$ and the ground state $1s^2 {}^1S_0$ of the helium-like ions…