Related papers: Comparison between exact and semilocal exchange po…
Solving the Euler equation which corresponds to the energy minimum of a density functional expressed in orbital-free form involves related but distinct computational challenges. One is the choice between all-electron and pseudo-potential…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
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…
We report quantum Monte Carlo (QMC), plane-wave density-functional theory (DFT), and interatomic pair-potential calculations of the zero-temperature equation of state (EOS) of solid neon. We find that the DFT EOS depends strongly on the…
We study the electron-loss-to-continuum (ELC) cusp experimentally and theoretically by comparing the ionization of U$^{89+}$ projectiles in collisions with N$_2$ and Xe targets, at a beam energy of 75.91 MeV/u. The coincidence measurement…
A new method is presented for obtaining all-electron results from a pseudopotential calculation. This is achieved by carrying out a localised calculation in the region of an atomic nucleus using the embedding potential method of Inglesfield…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
In time-dependent density-functional theory, a family of exchange-correlation kernels, known as long-range-corrected (LRC) kernels, have shown promise in the calculation of excitonic effects in solids. We perform a systematic assessment of…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero…
In view of immense interest to understand impact of an electron on atoms in the low-energy scattering phenomena observed in laboratories and astrophysical processes, we prescribe here an approach to construct potentials using relativistic…
An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hole using the generalized coordinate transformation based on…
The exchange-correlation potentials stemming from the local-density approximation and several generalized-gradient approximations are known to have incorrect asymptotic decay. This failure is independent of the dimensionality, but so far…
We present a class of exactly solvable models of correlated electrons. The models are defined in any dimension $d$ and consist of electron-hopping terms and local attractive interactions between electrons. For each even number of electrons…
We extend the Becke-Johnson approximation [J. Chem. Phys. 124, 221101 (2006)] of the exchange potential to two dimensions. We prove and demonstrate that a direct extension of the underlying formalism may lead to divergent behavior of the…
We apply the frozen density embedding method, using a full relaxation of embedded densities through a freeze-and-thaw procedure, to study the electronic structure of several benchmark ground-state charge-transfer complexes, in order to…
The Exact Factorization framework is extended and utilized to introduce the electronic-states of correlated electron-photon systems. The formal definitions of an exact scalar potential and an exact vector potential that account for the…
The theoretical and computational description of materials properties is a task of utmost scientific and technological importance. A first-principles description of electron-electron interactions poses an immense challenge that is usually…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…