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Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as the local-density approximation and the Perdew-Burke-Ernzerhof (PBE)…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation.…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
We present a local density approximation (LDA) for one-dimensional (1D) systems interacting via the soft-Coulomb interaction based on quantum Monte-Carlo calculations. Results for the ground-state energies and ionization potentials of…
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…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
Charge density functional plus $U$ calculations are carried out to examine the validity of molecular $J_\text{eff}$=1/2 and 3/2 state in lacunar spinel GaM$_4$X$_8$ (M = Nb, Mo, Ta, and W). With LDA (spin-unpolarized local density…
Accurately calculating band gaps for given crystal structures is highly desirable. However, conventional first-principles calculations based on density functional theory (DFT) within the local density approximation (LDA) fail to predict…
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…
Approximations to the exact density functional for the exchange-correlation energy of a many-electron ground state can be constructed by satisfying constraints that are universal, i.e., valid for all electron densities. Gedanken densities…
The first detailed comparison between ab initio calculations of finite fermionic superfluid systems, performed recently by Chang and Bertsch [Phys. Rev. A 76, 021603(R), (2007)] and by von Stecher, Greene and Blume [e-print…
We report that the solids with narrow valence bands cannot be described by the local density approximation with the gradient corrections in the density functional theory as well as the X$_\alpha$ method. In particular, in the case of…
The incorporation of a strong interaction regime within the approximate, semilocal exchange-correlation functionals still remains a very challenging task for density functional theory. One of the promising attempts in this direction is the…
A GW approximation (GWA) method named U+GWA is proposed, where we can start GWA with more localized wave functions obtained by the local spin-density approximation (LSDA)+U method. Then GWA and U+GWA are applied to MnO, NiO, and V$_2$O$_3$…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…