Articles you may be interested in Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems The flexible nature of exchange, correlation, and Hartree physics: Resolving " delocalization " errors in a " correlation free " density functional Density functional theory embedding for correlated wavefunct...

Because of its useful accuracy and efficiency, density functional theory (DFT) is one of the most widely used electronic structure theories in physics, materials science, and chemistry. Only the exchange-correlation energy is unknown, and needs to be approximated in practice. Exact constraints provide useful information about this functional. The local spin-density approximation (LSDA) was the ...

Ž . Ž . ABSTRACT: The local spin-density LSD functional and Perdew]Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange]correlation errors. This fact helps to justify hybrid schemes which mix some exact exch...

We propose the local density approximation (LDA) plus an on-site Coulomb self-interaction-like correction (SIC) potential for describing sp-hybridized bonds in semiconductors and insulators. We motivate the present LDA+USIC scheme by comparing the exact exchange (EXX) hole with the LDA exchange hole. The LDA+USIC method yields good band-gap energies Eg and dielectric constants ε(ω≈ 0) of Si, Ge...

The adiabatic connection procedure of density functional theory has been applied to twoand four-electron atomic systems by following a nonlinear path that leads from the noninteracting Kohn–Sham reference system to the physical one. We have calculated the exchange and correlation energies as the interaction strength is increased, as well as the densities of the corresponding correlation holes. ...

The many-body problem of finding a correlation potential in an electron gas is solved as a two-electron problem. The resulting correlation potential for a constant density compares well with other local-density potentials for a wide range of different densities. The formalism is extended for non-constant electron densities and spin-polarisation. For nonlocal exchange we use a simple rescaling o...

We study the Josephson effect through a quantum dot magnet whose spin is isotropic and which is coupled to the dot electron spin via exchange coupling. We calculate the Andreev levels and the supercurrent and examine the intertwined effect of the exchange coupling, Kondo correlation, and superconductivity. The former suppresses Kondo correlations, which triggers phase transitions from the 0 to ...