Related papers: Direct ab initio calculation of the dynamical matr…
We develop a modal method that solves Maxwell's equations in the presence of the linearized hydrodynamic correction. Using this approach, it is now possible to calculate the full diffraction for structures with period of the order of the…
We present a density matrix approach for treating systems with a large or infinite number of degrees of freedom per site with exact diagonalization or the density matrix renormalization group. The method is demonstrated on the 1D Holstein…
We provide a straightforward and efficient procedure to combine LDA+U total energy functional with the full potential linearized augmented plane wave method. A detailed derivation of the LDA+U Kohn-Sham type equations is presented for the…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
We develop the theory of the non-adiabatic phonon self-energy arising from coupling to electrons with finite linewidths using the spectral representation of Green's functions. Our formalism naturally includes the contribution from the…
An efficient method for calculating inclusive conventional and prompt atmospheric leptons fluxes is presented. The coupled cascade equations are solved numerically by formulating them as matrix equation. The presented approach is very…
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a detailed microscopic understanding of hot electron dynamics,…
The Born effective charges of component atoms and phonon spectra of a tetrahedrally coordinated crystalline ice are calculated from the first principles method based on density functional theory within the generalized gradient approximation…
Plane-wave pseudopotential methods and density functional perturbation theory are used to calculate the phonon density of states and thermodynamic functions of h-P4O10. The calculated vibrational spectrum is in good agreement with the…
A method is presented for first-principles calculations of inelastic mean free paths and stopping powers in condensed matter over a broad energy range. The method is based on {\it ab initio} calculations of the dielectric function in the…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We introduce a new method for simulating photoemission spectra from bulk crystals in the ultra-violet energy range, within a three-step model. Our method explicitly accounts for transmission and matrix-element effects, as calculated from…
A new method for calculating the total energy of Si systems is presented. The method is based on the effective-medium theory concept of a reference system. Instead of calculating the energy of an atom in the system of interest a reference…
The effect of direct current component appearance in material with non-additive energy spectrum in the case when two electromagnetic waves with mutually transverse planes of polarization are incident normally on the surface of the sample is…
Direct photon spectra are calculated within a transport+hydrodynamics hybrid approach, in which the high-density part of the transport evolution has been replaced by a 3+1-dimensional hydrodynamic calculation. We study the effects of…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
We present a scheme for the improved description of the long-range interatomic force constants in a more accurate way than the procedure which is commonly used within plane-wave based density-functional perturbation-theory calculations. Our…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…