相关论文: Correlation effects in MgO and CaO: Cohesive energ…

We apply ab-initio quantum chemical methods to calculate correlation effects on cohesive properties of NiO, thereby extending a recently proposed scheme to transition metal oxides with partially filled $d$-bands. We obtain good agreement…

Electron-correlation effects on cohesive energy, lattice constant and bulk compressibility of rutile are calculated using an ab-initio scheme. A competition between the two groups of partially covalent Ti-O bonds is the reason that the…

High-level quantum-chemical calculations, using the coupled-cluster approach and extended one-particle basis sets, have been performed for (Mg2+)n (O2-)m clusters embedded in a Madelung potential. The results of these calculations are used…

We calculate cohesive properties of LiF, NaF, KF, LiCl, NaCl, and KCl with ab-initio quantum chemical methods. The coupled-cluster approach is used to correct the Hartree-Fock crystal results for correlations and to systematically improve…

The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…

A computational strategy for the evaluation of the crystal lattice constants and cohesive energy of the weakly bound molecular solids is proposed. The strategy is based on the high level ab initio coupled-cluster determination of the…

We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…

We use the density-functional calculations to investigate the compositional dependence of the lattice constant of (Ga,Mn)As containing various native defects. The lattice constant of perfect mixed crystals does not depend much on the…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

Valence energies for crystalline C, Si, Ge, and Sn with diamond structure have been determined using an ab-initio approach based on information from cluster calculations. Correlation contributions, in particular, have been evaluated in the…

The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…

Hartree-Fock calculations are presented of a theoretical model describing the Sr/CaRuO$_4$ family of compounds. Both commensurate and incommensurate magnetic states are considered, along with orbital ordering and the effect of lattice…

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,…

Using a Hartree-Fock mesh method and a configuration interaction approach based on a generalized Gaussian basis set we investigate the behaviour of the exchange and correlation energies of small atoms and molecules, namely th e helium and…

The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…

For a one-dimensional model in which the two-body interactions are long-range and strong, the system almost crystallizes. The harmonic modes of such a lattice can be used to compute the ground state wave function and the dynamical…

Using an effective low-energy Hamiltonian derived from the first-principles electronic structure calculations for the narrow $t_{2g}$ bands of YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$, we evaluate the contributions of the correlation…

Correlated ab-initio ground-state calculations, using relativistic energy-consistent pseudopotentials, are performed for six II-VI semiconductors. Valence ($ns,np$) correlations are evaluated using the coupled cluster approach with single…

Ionic transport in solid electrolytes can often be approximated as ions performing a sequence of hops between distinct lattice sites. If these hops are uncorrelated, quantitative relationships can be derived that connect microscopic hopping…

We employ a variational basis with a number of $\bar{q}q$ and $\pi\pi$ lattice interpolating fields with quantum numbers of the $\rho$ resonance to extract the discrete energy spectrum in a finite volume. In the elastic region, this…