Related papers: Almost Exact Exchange At Almost No Cost
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…
The large-$Z$ asymptotic expansion of atomic energies has been useful in determining exact conditions for corrections to the local density approximation in density functional theory. The correction for exchange is fit well with a leading $Z…
In this investigation we treat a special configuration of two celestial bodies in 1:1 mean motion resonance namely the so-called exchange orbits. There exist -- at least -- theoretically -- two different types: the exchange-a orbits and the…
In our previous study [Phys. Rev. B 86, 201104 (2012)] we introduced the so called quasi-non-uniform gradient-level exchange-correlation approximation (QNA) and demonstrated it's strength in producing highly accurate equilibrium volumes for…
The paper proposes an approximate expression for calculating very complex one-dimensional integrals depending on the parameter $a$. These integrals often occur in computational problems theory of magnetic solitons. The resulting analytical…
We propose a systematic and constructive way to determine the exchange-correlation potentials of density-functional theories including vector potentials. The approach does not rely on energy or action functionals. Instead it is based on…
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-local dependence on the density. Using one-dimensional…
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…
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…
The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…
First examples of quasi-exactly solvable models describing spin-orbital interaction are constructed. In contrast with other examples of matrix quasi-exactly solvable models discussed in the literature up to now, our models admit (but still…
Semiclassical quantization is exact only for the so called \emph{solvable} potentials, such as the harmonic oscillator. In the \emph{nonsolvable} case the semiclassical phase, given by a series in $\hbar$, yields more or less approximate…
We present a new semiclassical method that yields an approximation to the quantum mechanical wavefunction at a fixed, predetermined position. In the approach, a hierarchy of ODEs are solved along a trajectory with zero velocity. The new…
Electronic structure calculations are routinely carried out within the framework of density-functional theory, often with great success. For electrons in reduced dimensions, however, there is still a need for better approximations to the…
We consider the minimal distance between orbits of measure preserving dynamical systems. In the spirit of dynamical shrinking target problems we identify distance rates for which almost sure asymptotic closeness properties can be ensured.…
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational cost has limited the use of exact exchange in plane wave…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
A long-standing puzzle in density-functional theory is the issue of the long-range behavior of the Kohn-Sham exchange-correlation potential at metal surfaces. As an important step towards its solution, it is proved here, through a rigurouos…
We propose the no-recoil approximation, which is valid for heavy systems, for a double folding nucleus-nucleus potential. With this approximation, the non-local knock-on exchange contribution becomes a local form. We discuss the…
In the search for an accurate and computationally efficient approximation to the exact exchange potential of Kohn-Sham density functional theory, we recently compared various semilocal exchange potentials to the exact one [F. Tran et al.,…