Related papers: Jellium-with-gap model applied to semilocal kineti…
We report the first three-dimensional wavevector analysis of the jellium exchange-correlation (xc) surface energy in the random-phase approximation (RPA). The RPA accurately describes long-range xc effects which are challenging for…
We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…
We performed density functional calculations to estimate the formation energies of intermetallic alloys. We used two semilocal approximations, the generalized gradient approximation (GGA) by Perdew-Burke-Ernzerhof (PBE) and the strongly…
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…
Unlike the local density approximation (LDA) and the generalized gradient approximation (GGA), calculations with meta-generalized gradient approximations (meta-GGA) are usually done according to the generalized Kohn-Sham (gKS) formalism.…
Exchange-correlation hole is a central concept in density functional theory. It not only provides justification for an exchange-correlation energy functional, but also serves as a local ingredient in nonlocal range-separation density…
Recently, Tao and Mo developed a new nonempirical semilocal exchange-correlation density functional. The exchange part of this functional is derived from a density matrix expansion corrected to reproduce the fourth-order gradient expansion…
The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…
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…
An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…
A complete understanding of a material requires both knowledge of the excited states as well as of the ground state. In particular, the low energy excitations are of utmost importance while studying the electronic, magnetic, dynamical, and…
The choice of exchange functional is a critical factor in determining the energy bandgap of semiconductors. Ab initio calculations using different exchange functionals, including the conventional generalized-gradient approximation (GGA)…
A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle…
In this paper a we derive by means of $\Gamma$-convergence a macroscopic strain-gradient plasticity from a semi-discrete model for dislocations in an infinite cylindrical crystal. In contrast to existing work, we consider an energy with…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
The position-dependent exact-exchange energy per particle $\varepsilon_x(z)$ (defined as the interaction between a given electron at $z$ and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs or the…
The strongly constrained and appropriately normed (SCAN) semilocal density functional [J. Sun, A. Ruzsinszky, J. P. Perdew \textit{Phys. Rev. Lett.} {\bf 115}, 036402 (2015)] obeys all 17 known exact constraints for…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…