相关论文: An efficient k.p method for calculation of total e…

Density functional theory and many-body (GW+BSE) calculations of transmittance, absorbance, and reflectance are performed on silicon and black phosphorus (BP). We find that a damping value of 0.01 used in the dielectric function calculation…

We discuss our new implementation of the Real-space Electronic Structure method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version which…

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…

The methods of quantum chemistry and solid state theory to solve the many-body problem are reviewed. We start with the definitions of reduced density matrices, their properties (contraction sum rules, spectral resolutions, cumulant…

We formulate the Kohn-Sham density functional theory (KS-DFT) as a statistical theory in which the electron density is deter-mined from an average of correlated stochastic densities in a trace formula. The key idea is that it is sufficient…

Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…

By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…

Recent experiments on two-dimensional (2D) electron systems have found a sharp increase in the effective mass of electrons with decreasing electron density. In an effort to understand this behavior we employ the many-body theory to…

The self consistent version of the density functional theory is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems. An exact functional equation for the effective interaction, from…

We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…

We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…

We present a novel analytical method for calculating the spectral function and the density of states in speckle potentials, valid in the semiclassical regime. Our approach relies on stationary phase approximations, allowing us to describe…

We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…

A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…

The evaluation of the electrostatic potential is fundamental to the study of condensed phase systems. We discuss the calculation of the relevant lattice summations by Ewald-type techniques. A model charge density is introduced, that cancels…

Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…

Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

First-principle electronic structure calculations have been performed in crystalline complex phases mu-Al4Mn and lambda-Al4Mn using the TB-LMTO method. These atomic structures, related to quasicrystalline structures, contain about 560 atoms…

We present an exact calculation of the single-electron energies and wave-functions for any bound state in a realistic Si-SiO2 spherical quantum dot, including the material dependence of the electron effective mass. The influence of dot…