相关论文: Wannier-based implementation of the coherent poten…

We present a longitudinal electrical conductivity calculation method for disordered alloys applicable from a wide range of density functional theory (DFT) codes based on the first-principles Wannier-based coherent potential approximation…

Coherent potential approximation (CPA) has widely been used for studying residual resistivity of bulk alloys and electrical conductivity in inhomogeneous systems with structural disorder. Here we revisit the single-site CPA within the…

The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…

We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…

We present the itinerant coherent-potential approximation(ICPA), an analytic, translationally invariant and tractable form of augmented-space-based, multiple-scattering theory in a single-site approximation for harmonic phonons in realistic…

We apply variational principles from statistical physics and the Landau theory of phase transitions to multicomponent alloys using the multiple-scattering theory of Korringa-Kohn-Rostoker (KKR) and the coherent potential approximation…

The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…

The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…

Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…

The class of the Generalized Coherent Potential Approximations (GCPA) to the Density Functional Theory (DFT) is introduced within the Multiple Scattering Theory formalism for dealing with, ordered or disordered, metallic alloys. All GCPA…

We investigate the accuracy of the coherent potential approximation (CPA) for a one-dimensional array with nearest-neighbor interactions and a Gaussian distribution of fluctuations in the on-site potential. The CPA values of the integrated…

We present first principles charge- and spin-selfconsistent electronic structure computations on the Heusler-type disordered alloys Fe$_{3-x}$V$_{x}$X for three different metalloids X=(Si, Ga and Al). In these calculations we use the…

We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…

We present a computational scheme for total energy calculations of disordered alloys with strong electronic correlations. It employs the coherent potential approximation combined with the dynamical mean-field theory and allows one to study…

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of…

A general method is proposed for calculating a fully k-dependent, continuous, and causal spectral function A(k,E) within the recently introduced nonlocal version of the coherent-potential approximation (NLCPA). The method involves the…

We propose a new treatment of the Hubbard model that is based both on the coherent-potential approximation (CPA) and the virtual-crystal approximation (VCA). It is well known that the equilibrium found using the one-particle CPA Green's…

The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…