Related papers: Core level binding energies in solids from first-p…
We study a class of exactly solvable models for strongly correlated electrons, defined on a set of N cells, and with infinite on-site repulsion on part of the sites of each cell. For 2N or more electrons the exact ground state is known. We…
The Coulomb-nuclear interference is studied as a function of the projectile ground-state binding energy in the 8Li + 12C and 8Li + 208Pb breakup reactions, by considering an arbitrary range for the 8Li ground-state binding energies…
The dynamical response theory is used to obtain an analytical expression for the exchange energy of a quantum wire for arbitrary polarization and width. It reproduces the known form of exchange energy for 1D electron gas in the limit of…
Coulomb energy differences between mirror nuclei with $A \le 70$ are calculated within the framework of the nuclear shell model using an effective Coulomb plus isovector and isotensor interaction. Absolute binding energies for proton-rich…
Corrections to the superallowed beta decay matrix elements are evaluated in perturbation theory using the notion of the isovector monopole resonance. The calculation avoids the separation into different contributions and thus presents a…
The contact value theorem was originally derived for Coulomb fluids of mobile charged particles in thermal equilibrium, in the presence of interfaces carrying a {\em uniform} surface charge density and in the absence of dielectric…
We express the high-frequency (anti-adiabatic) limit of the exchange-correlation kernels of an inhomogeneous electron gas in terms of the following equilibrium properties: the ground-state density, the kinetic stress tensor, the…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
We propose a new method for calculating total energies of systems of interacting electrons, which requires little more computational resources than standard density-functional theories. The total energy is calculated within the framework of…
Weak H2 physisorption energies present a significant challenge to even the best correlated theoretical many-body methods. We use the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to accurately predict the binding energy of…
The contributions of the covalent bond energies of various atom pairs to the cohesive energy of MgB2 and AlB2 are analysed with a variant of our recently developed energy-partitioning scheme for the density-functional total energy. The…
We present a semiclassical method to treat the proton breakup from a weakly bound state in an exotic nucleus. The Coulomb interactions between the proton, core and target are treated to all orders and including the full multipole expansion…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock,…
The Mott metal-insulator transition in the two-band Hubbard model in infinite dimensions is studied by using the linearized dynamical mean-field theory. The discontinuity in the chemical potential for the change from hole to electron doping…
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
The correlation energies of various atoms in their excited-states are estimated by modelling the Coulomb hole following the previous work by Chakravorty and Clementi. The parameter in the model is fixed by making the corresponding Coulomb…
Using a new analytic quantum mechanical method based on Slater's Xalpha method, we show that a fairly accurate estimate of the total energy of a molecule can be obtained from the exact energies of its constituent atoms. The mean absolute…
In density functional theory the exchange-correlation (XC) energy functional can be defined exactly through the coupling-constant ($\lambda$) averaged XC hole $\bar{n}_\text{xc}(\mathbf{r},\mathbf{r}')$, representing the probability…