Related papers: Static dipole polarizability of C70 fullerene
The changes of polarizational, elastic and structural properties of mutiferroic BiFeO3 under [111] direction uniaxial stress are calculated using density functional theory within the Perdew-Burke- Ernzerhof revised for solids (PBEsol) + U…
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof…
Density functional calculations of Rydberg excited states up to high energy are carried out for several molecules using an approach where the orbitals are variationally optimized by converging on saddle points on the electronic energy…
Long range electrostatic, induction and dispersion coefficients including terms of order $R^{-8}$ have been calculated by the sum over states method using time dependent density functional theory. We also computed electrostatic moments and…
The static dipole polarizabibility for the $1s\sigma$ electron state of the $\mathrm{H}_{2}^{+}$ hydrogen molecular ion is calculated within Born-Oppenheimer approximation. The variational expansion with randomly chosen exponents has been…
We calculate the spin-polarized electronic transport through a molecular bilayer spin valve from first principles, and establish the link between the magnetoresistance and the spin-dependent inter- actions at the metal-molecule interfaces.…
Electron correlation and higher-order relativistic effects are probed in the evaluation of scalar and tensor static electric dipole (E1) polarizabilities ($\alpha_d$) of several even- and odd-parity states in cesium (Cs) using the…
Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…
A local approximation for dynamic polarizability leads to a nonlocal functional for the long-range dispersion interaction energy via an imaginary-frequency integral. We analyze several local polarizability approximations and argue that the…
Carbon-based molecular semiconductors are explored for application in spintronics because their small spin-orbit coupling promises long spin life times. We calculate the electronic transport from first principles through spin valves…
The Perdew-Burke-Ernzerhof generalized gradient approximation to the density functional theory is tested with respect to sensitivity to the choice of the value of the parameter $\kappa$, which is associated to the degree of localization of…
Using the fact that the contribution of the states with isospin I=0 in the difference of the amplitudes of the processes \gamma \gamma->\pi^+\pi^- and \gamma\gamma->\pi^0\pi^0 is very small, we have analyzed the dispersion sum rules for the…
A self-consistent scheme for determining the optimal fraction of exact exchange for full-range hybrid functionals is presented and applied to the calculation of band gaps and dielectric constants of solids. The exchange-correlation…
We performed high-magnetic-field magnetization, polarization, and ultrasonic measurements in Ba$_2$CuGe$_2$O$_7$ to investigate field-induced multiferroic properties arising from a cross-correlation between electric dipoles and electric…
We extend the Su-Schrieffer-Heeger model of polyacetylene to C_{60} and C_{70} molecules, and solve numerically. The calculations of the undoped systems agree well with the known results. When the system (C_{60} or C_{70}) is doped with one…
By inferring the dynamic permittivity of different material media from the observations and calculating dynamic electric dipole polarizabilties of the Li through Cs alkali atoms, precise values of $C_3$ coefficients were estimated in Phys.…
Photoluminescence measurements were carried out on Be $\delta$-doped GaAs/Al$_{0.33}$Ga$_{0.67}$As heterostructure at 1.6 K in magnetic fields ($B$) up to 5 T. Luminescence originating from recombination of a two-dimensional electron gas…
We review the Lorentz integral transform coupled-cluster method for the calculation of the electric dipole polarizability. We benchmark our results with exact hyperspherical harmonics calculations for 4He and then we move to a heavier…
This study explores the impact of a strong perpendicular laser field on the electronic structure and optical conductivity of bilayer graphene. Employing the Floquet-Bloch theorem and a four-band Hamiltonian model, we calculate the optical…
We studied theoretically the optical properties of C$_{60}$ fullerene microcrystals as a function of hydrostatic pressure with first-principles many-body theories. Calculations of the electronic properties were done in the GW approximation.…