With the growth of computational resources, the scope of electronic structure simulations has
increased greatly. Artificial intelligence and robust data analysis hold the promise to …

The accurate prediction of band gaps and structural properties in periodic systems continues
to be one of the central goals of electronic structure theory. However, band gaps obtained …

Self-interaction (SI) error, which results when exchange-correlation contributions to the total
energy are approximated, limits the reliability of many density functional approximations …

Semilocal approximations to the density functional for the exchange-correlation energy of a
many-electron system necessarily fail for lobed one-electron densities, including not only the …

Spurious electron self-interaction in density functional approximations (DFAs) can lead to
inaccurate predictions of charge transfer in heteronuclear molecules that manifest as errors …

Despite the success of density functional approximations (DFAs) in describing the electronic
properties of many-electron systems, the most widely used approximations suffer from self …

We studied the effect of self-interaction error (SIE) on the static dipole polarizabilities of
water clusters modeled with three increasingly sophisticated, non-empirical density …

Accurate prediction of a spin-state energy difference is crucial for understanding the spin
crossover phenomena and is very challenging for density functional approximations …

Recently proposed local self-interaction correction (LSIC) method [Zope et al., J. Chem.
Phys. 151, 214108 (2019)] is a one-electron self-interaction-correction (SIC) method that …

The self-interaction error (SIE), ie unphysical interactions of electrons with themselves, has
plagued developers and users of Density Functional Approximations (DFAs) since the …