相关论文: Role of electronic correlations in Ga

We explicitly build a generalized local-density approximation (GLDA) correlation functional based on one-dimensional (1D) uniform electron gases (UEGs). The fundamental parameters of the GLDA \textemdash a generalization of the widely-known…

We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…

For more than three decades, nearly free electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory (DFT) than indicated by…

Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…

We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…

We study the effect of electronic Coulomb correlations on the vacancy formation energy in paramagnetic alpha-Fe within ab initio dynamical mean-field theory. The calculated value for the formation energy is substantially lower than in…

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…

We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…

This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…

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…

By using the quantum Ising chain as a test bed and treating the spin polarization along the external transverse field as the "generalized density", we examine the performance of different levels of density functional approximations parallel…

The stability of the nonmodulated martensitic phase, the austenitic Fermi surface and the phonon dispersion relations for ferromagnetic Ni$_2$MnGa are studied using density functional theory. Exchange-correlation effects are considered with…

We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation…

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced…

The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…

After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron…

The debate whether uranium 5f electrons are closer to being localized or itinerant in the ferromagnetic compound UGa2 is not yet fully settled. The experimentally determined magnetic moments are large, approximately 3 Bohr magnetons,…

Computationally-efficient semilocal approximations of density functional theory at the level of the local spin density approximation (LSDA) or generalized gradient approximation (GGA) poorly describe weak interactions. We show improved…

In this contribution we assess the performance of two different exchange-correlation functionals in the first-principle prediction of the lattice thermal conductivity of bulk semiconductors, namely the local density approximation (LDA) and…