Related papers: Many recent density functionals are numerically il…

We discuss some of the challenges that the DFT community faces in its quest for the truly universal energy density functional applicable over the entire nuclear chart.

To speak about fundamental measure theory obliges to mention dimensional crossover. This feature, inherent to the systems themselves, was incorporated in the theory almost from the beginning. Although at first it was thought to be a…

Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…

Accurate theoretical prediction of the band offsets at interfaces of semiconductor heterostructures can often be quite challenging. Although density functional theory has been reasonably successful to carry out such calculations and…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

Density functional theory (DFT) has emerged as one of the most versatile and lucrative approaches in electronic structure calculations of many-electron systems in past four decades. Here we give an account of the development of a…

Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…

In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

An oversight of several previous local density approximation (LDA) results appears to have led to an incomplete picture of the actual capability of density functional theory (DFT), with emphasis on LDA, to describe and to predict the band…

Despite the large number of theoretical III-V semiconductor studies reported every year, our atomistic understanding is still limited. The limitations of the theoretical approaches to yield accurate structural and electronic properties on…

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…

Generalized gradient approximated (GGA) density functional theory (DFT) typically overestimates polarizability and bond-lengths, and underestimates force constants of covalent bonds. To overcome this problem we show that one can use…

The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…

The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…

The recently developed hypercomplex Kohn-Sham (HCKS) theory shows great potential to overcome the static/strong correlation issue in density functional theory (DFT), which highlights the necessity of further exploration of the HCKS theory…

Finding accurate exchange-correlation (XC) functionals remains the defining challenge in density functional theory (DFT). Despite 40 years of active development, the desired chemical accuracy is still elusive with existing functionals. We…