Related papers: Long-range correlation energies calculations for $…
Quantum chemistry calculations provide the potential energy between two carbon atoms in ethane (H$_3$C$-$CH$_3$), ethene (H$_2$C$=$CH$_2$), and ethyne (HC$\equiv$CH) as a function of the atomic distance. Based on the energy function for the…
We investigate the role of the electron correlation effects in the calculations of the electric dipole polarizabilities (\alpha) of elements belonging to three different groups of periodic table. To understand the propagation of the…
Conditions at which a quasi-one-dimensional (1D) electron system can be considered as a quantum liquid of impenetrable charged particles are theoretically analyzed. In the presence of an inert, neutralizing background, a motion of…
The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclear systems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock…
The all-order correlation potential method of accurate atomic structure calculations for atoms with one external electron is extended to include one more class of correlation diagrams to all orders. These are the so-called ladder diagrams…
Current experiments investigating radiation reaction employ high energy electron beams together with tightly focused laser pulses in order to reach the quantum regime, as expressed through the quantum nonlinearity parameter $\chi$. Such…
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
We discuss energy densities in the strong-interaction limit of density functional theory, deriving an exact expression within the definition (gauge) of the electrostatic potential of the exchange-correlation hole. Exact results for small…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
We present an analytical formula for the Bose-Einstein correlations (BEC) which includes effects of both Coulomb and strong final stateinteractions (FSI). It was obtained by using Coulomb wave function together with the scattering partial…
The O(alpha_s^2) contribution to the Energy-Energy Correlation function (EEC) of e+e- -> hadrons is calculated to high precision and the results are shown to be larger than previously reported. The consistency with the leading logarithm…
A simple expression for a ground state energy for a two-electron atom is derived. For this, assumption based upon the Niels Bohr ''old'' quantum mechanics idea about electron correlation in a two-electron atom is exploited. Results are…
High-$T_c$ superconductors are usually described as strongly correlated electronic systems. This feature deeply affects the one-particle and two-particle properties of the system. In particular, a large incoherent background developes on…
The energies of a pair of strongly-interacting subsystems with arbitrary noninteger charges are examined from closed and open system perspectives. An ensemble representation of the charge dependence is derived, valid at all interaction…
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…
We report extensive first-principles calculations of the inelastic lifetime of low-energy electrons in the noble metals Cu, Ag, and Au. The quasiparticle self-energy is computed with full inclusion of exchange and correlation (xc) effects,…
The possibility of electron attachment to the valence $^{3}\Pi$ state of CO is examined using an {\it ab initio} bound-state multireference configuration interaction approach. The resulting resonance has $^{4}\Sigma^{-}$ symmetry; the…
Accurate knowledge of interaction potentials among the alkali atoms and alkaline earth ions is very useful in the studies of cold atom physics. Here we carry out theoretical studies of the long-range interactions among the Li, Na, K, and Rb…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…