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The break-down of the Born-Oppenheimer approximation is an important topic in chemical dynamics on metal surfaces. In this context, the most frequently used "work-horse" is electronic friction theory, commonly relying on friction…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
A method is proposed for the inclusion of electron correlation in the calculation of the temperature dependence of band structures arising from electron-phonon coupling. It relies on an efficient exploration of the vibrational phase space…
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian…
The similarity of the electronic structures of NaFeAs and other Fe pnictides has been demonstrated on the basis of first-principle calculations. The global double-degeneracy of electronic bands along X-M and R-A direction indicates the…
We present a DFT+U-type functional for strong correlation, derived from multiconfigurational wavefunction theory. The reference system experiences electron-electron interactions only in DFT+U-type atomic states, yielding a block-localized…
A central issue in material science is to obtain understanding of the electronic correlations that control complex materials. Such electronic correlations frequently arise due to the competition of localized and itinerant electronic degrees…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries. They are difficult to probe experimentally due to the high reactivity and low melting point of lithium as well as the microscopic…
We use recently developed method of accurate atomic calculations which combines linearized single-double coupled cluster method with the configuration interaction technique to calculate ionisation potentials, excitation energies, static…
We have investigated the interplay between magnetic and structural degrees of freedom in elemental Mn. The equilibrium volume is shown to depend critically on the magnetic interactions between the Mn atoms. While the standard…
The simultaneous influence of electronic correlations and magnetic ordering on the theoretical estimation of phonons and related properties of Ni is investigated. The work includes a comparative DFT and DFT+U study, where on-site Coulomb…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
Scattering by slowly fluctuating degrees of freedom can cause a transient localization of the current-carrying electrons in metals, driving the system away from normal metallic behavior. We illustrate and characterize this general…
The adiabatic connection of density functional theory (DFT) for electronic systems is generalized here to negative values of the coupling strength $\alpha$ (with {\em attractive} electrons). In the extreme limit $\alpha\to-\infty$ a simple…
Within the framework of the density functional theory, we calculate the electronic structure of $\alpha$-(BEDT-TTF)$_2$I$_3$ at 8K and room temperature at ambient pressure and with uniaxial strain along the $a$- and $b$-axes. We confirm the…
We present calculations of the hyperfine coupling constants for all the heteronuclear alkali-metal diatomic molecules at the equilibrium geometry of the electronic ground state. These constants are important in developing methods to control…
We relate the phase separation observed in many crystals with pronounced electron correlations to the regions of negative electron compressibility. They were found in several models describing strong electron correlations. At low…