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The exact conditions for density functionals and density matrix functionals in terms of fractional charges and fractional spins are known, and their violation in commonly used functionals has been shown to be the root of many major failures…

Recently (Science, 355, 6320, 2017, 49-52) it was argued that density functionals stray from the path towards exactness due to errors in densities (\rho) of 14 atoms and ions computed with several recent functionals. However, this…

Understanding the dynamics of complex systems is a central task in many different areas ranging form biology via epidemics to economics and engineering. Unexpected behaviour of dynamic systems or even systems failure is sometimes difficult…

Defects are common in physical systems with boundaries, impurities or extensive measurements. The interaction between bulk and defect can lead to rich physical phenomena. Defects in gapless phases of matter with conformal symmetry usually…

In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…

While standard computational protocols for density functional theory (DFT) have universal applicability, differences exist in code implementations. Specific applications require manual parameter optimization, whereas high-throughput…

An oversight of several previous results from local density approximation (LDA) calculations appear to have led to an incomplete, and hence misleading, characterization of the capability of density functional theory (DFT) to describe…

Sampling theory in spaces other than the space of band-limited functions has recently received considerable attention. This is in part because the band-limitedness assumption is not very realistic in many applications. In addition,…

Density functional theory (DFT) provides convenient electronic structure methods for the study of molecular systems and materials. Regular Kohn-Sham DFT calculations rely on unitary transformations to determine the ground-state electronic…

Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…

Most density functionals have been developed by imposing the known exact constraints on the exchange-correlation energy, or by a fit to a set of properties of selected systems, or by both. However, accurate modeling of the conventional…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

Using an appropriatly formulated holographic lightfront projection, we derive an area law for the localization-entropy caused by vacuum polarization on the horizon of a wedge region. Its area density has a simple kinematic relation to the…

Orbital-Free Density Functional Theory (OF-DFT) promises to describe the electronic structure of very large quantum systems, being its computational cost linear with the system size. However, the OF-DFT accuracy strongly depends on the…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…

DFT-1/2 is an efficient band gap rectification method for density functional theory (DFT) under local density approximation (LDA) or generalized gradient approximation. It was suggested that non-self-consistent DFT-1/2 should be used for…

In conformal field theory, the presence of a defect may break the global symmetry, giving rise to defect operators such as the tilts. In this work, we derive integral identities that relate correlation functions involving bulk and defect…

Linear-scaling implementations of density functional theory (DFT) reach their intended efficiency regime only when applied to systems having a physical size larger than the range of their Kohn-Sham density matrix (DM). This causes a problem…

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented by using localized basis sets of reduced size, leaving no…