Related papers: Exact-exchange density-functional calculations for…
The exact ground-state exchange-correlation functional of Kohn-Sham density functional theory yields the exact transmission through an Anderson junction at zero bias and temperature. The exact impurity charge susceptibility is used to…
The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
We have calculated the correlation energy of the homogeneous electron gas (HEG) and the dissociation energy curves of molecules with covalent bonds from a novel implementation of the adiabatic connection fluctuation dissipation (ACFD)…
Warm dense matter is a highly active research area both at the frontier and interface of material science and plasma physics. We assess the performance of commonly used exchange-correlation (XC) approximation (LDA, PBE, PBEsol, and AM05) in…
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
We put forward new approach for the development of a non-local density functional by a direct modeling of the shape of exchange-correlation (xc) hole in inhomogeneous systems. The functional is aimed at giving an accurate xc-energy and an…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
One of the most powerful strategies to address properties of real many-body systems is to incorporate data obtained for models, for example, to use data of the homogeneous electron gas in order to build the Local Density Approximation for…
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the Density Functional Theory framework, this surface barrier has two non-trivial components: exchange…
Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
We calculate the exchange coupling for a double dot system using a novel, numerically exact yet efficient technique, based on finite-element methods. Specifically, we evaluate the exchange coupling both for a quasi-one and a two-dimensional…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
The conventional approaches to the inverse density functional theory problem typically assume non-degeneracy of the Kohn-Sham (KS) eigenvalues, greatly hindering their use in open-shell systems. We present a generalization of the inverse…
We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to strongly-correlated electronic systems. Partition-DFT (PDFT) is…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
The reliability of density-functional calculations hinges on accurately approximating the unknown exchange-correlation (xc) potential. Common (semi-)local xc approximations lack the jump experienced by the exact xc potential as the number…