相关论文: A Quantum Chemical Approach to Cohesive Properties…

A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating…

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…

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…

Using highly correlational quantum chemistry we compute from first principles the contributions of the electric dipoles and quadupoles, and magnetic dipoles to the nonlinear optics of NiO. The material is modeled as a doubly embedded…

Neutrino-nucleus elastic scattering ($\nu {\rm A}_{el}$) provides a unique laboratory to study the quantum-mechanical (QM) coherency effects in electroweak interactions. The deviations of the cross-sections from those of completely coherent…

We investigate the influence of interactions and geometry on ground states of clean chaotic quantum dots using the self-consistent Hartree-Fock method. We find two distinct regimes of interaction strength: While capacitive energy…

The intriguing physics and rich application potential of strongly correlated first-row transition metal oxide compounds result from the complex interplay of several factors that influence the electronic structure. To shed light on the…

The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…

Pairing correlations in symmetric nuclear matter are studied within a relativistic mean-field approximation based on a field theory of nucleons coupled to neutral ($\sigma$ and $\omega$) and to charged ($\varrho$) mesons. The Hartree-Fock…

Short range correlations are introduced using unitary correlation method in a relativistic approach to the equation of state of the infinite nuclear matter in the framework of the Hartree-Fock approximation. It is shown that the…

We study the noise spectra of a many-level quantum dot coupled to two electron reservoirs, when interactions are taken into account only on the dot within the Hartree-Fock approximation. The dependence of the noise spectra on the…

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of…

We extend previous work on alkali halides by calculations for the heavy-atom species RbF, RbCl, LiBr, NaBr, KBr, RbBr, LiI, NaI, KI, and RbI. Relativistic effects are included by means of energy-consistent pseudopotentials, correlations are…

This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…

The cohesive energy, equilibrium lattice constant, and bulk modulus of noble metals are computed by different van der Waals-corrected Density Functional Theory methods, including vdW-DF, vdW-DF2, vdW-DF-cx, rVV10 and PBE-D. Two…

The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the…

Convergent semiclassical trace formulae for the density of states and cohesive force of a narrow constriction in an electron gas, whose classical motion is either chaotic or integrable, are derived. It is shown that mode quantization in a…

We improve the non-relativistic QCD (NRQCD) action by comparing the dispersion relation to that of the continuum through $\mathcal{O}(p^6)$ in perturbation theory. The one-loop matching coefficients of the $\mathcal{O}(p^4)$ kinetic…

A parameterized effective Hamiltonian approach is used to investigate KTaO$_3$. We find that the experimentally observed anomalous dielectric response of this incipient ferroelectric is well reproduced by this approach, once quantum effects…

We present non-perturbative solutions for multi-level quantum dot structures coupled to interacting one-dimensional electrodes out of equilibrium. At a special correlation strength the Hamiltonian can be mapped to the Kondo problem which…