相关论文: Exchange parameters from approximate self-interact…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
We study the effect of self-interaction errors on the barrier heights of chemical reactions. For this purpose we use the well-known Perdew-Zunger [J. P. Perdew and A. Zunger, Phys. Rev. B, {\bf 23}, 5048 (1981)] self-interaction-correction…
The Pair Approximation method is applied to studies of the bilayer and multilayer magnetic systems with simple cubic structure. The method allows to take into account quantum effects related with non-Ising couplings. The paper adopts the…
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 present a computational method to determine the exchange constants in isotropic spin models. The method uses the Hamiltonian and overlap matrices computed from density functional schemes that are based on nonorthogonal basis sets. We…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
The ``magnetic force theorem'' is frequently used to compute exchange interaction parameters and adiabatic spin-wave spectra of ferromagnets. The interest of this approach is that it allows to obtain these results from a non-self-consistent…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations…
The performance of density functional theory depends largely on the approximation applied for the exchange functional. We propose here a novel screened exchange potential for semiconductors, with parameters based on the physical properties…
Exchange-correlation potentials vxc and energy densities exc are derived for integer and fractional electron counts using an orbital-averaged Kohn-Sham inversion procedure. The reference densities for inversion come from full configuration…
The non-relativistic large-$Z$ expansion of the exchange energy of neutral atoms provides an important input to modern non-empirical density functional approximations. Recent works report results of fitting the terms beyond the dominant…
We study the ultimate bounds on the estimation of temperature for an interacting quantum system. We consider two coupled bosonic modes that are assumed to be thermal and using quantum estimation theory establish the role the Hamiltonian…
Perdew-Zunger self-interaction correction (PZSIC) reintroduces an exact constraint to approximate density functional theory (DFT), but can paradoxically degrade performance and is not systematically improvable. We use the Adiabatic…
The independent atom ansatz of density functional theory yields an accurate analytical expression for dynamic correlation energy in the H$_{2}$ molecule: $E_{c} = 0.5(1 - \sqrt{2})(ab|ba)$ for the atom-additive self-consistent density $\rho…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Incorporating self-interaction corrections (SIC) significantly improves chemical reaction barrier height predictions made using density functional theory methods. We present a detailed, orbital-by-orbital analysis of these corrections for…
We investigate the exchange effect between the final atom's bound electrons and those emitted in the allowed $\beta$-decay of the initial nucleus. The electron wave functions are obtained with the Dirac-Hartree-Fock-Slater self-consistent…
The formation and motion of lattice defects such as cracks, dislocations, or grain boundaries, occurs when the lattice configuration loses stability, that is, when an eigenvalue of the Hessian of the lattice energy functional becomes…
After application of an analytical transformation, a new exact representation for the nuclear isospin-symmetry breaking correction $\delta_C$ to superallowed beta decay is obtained. The correction is shown to be essentially the reciprocal…