Extending the random-phase approximation for electronic correlation energies: the renormalized adiabatic local density approximation

Beyond the random phase approximation Improved description of short-range correlation by a renormalized adiabatic local density approximation

Adiabatic-connection fluctuation-dissipation DFT for the structural properties of solids-The renormalized ALDA and electron gas kernels.

We present calculations of the correlation energies of crystalline solids and isolated systems within the adiabatic-connection fluctuation-dissipation formulation of density-functional theory. We perform a quantitative comparison of a set of model exchange-correlation kernels originally derived for the homogeneous electron gas (HEG), including the recently introduced renormalized adiabatic loca...

بررسی خواص ساختاری و الکترونی بلورCaS

  The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...

Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.

Despite their unmatched success for many applications, commonly used local, semi-local, and hybrid density functionals still face challenges when it comes to describing long-range interactions, static correlation, and electron delocalization. Density functionals of both the occupied and virtual orbitals are able to address these problems. The particle-hole (ph-) Random Phase Approximation (RPA)...

Exchange-correlation potentials and local energies per particle along nonlinear adiabatic connections

We study nonlinear adiabatic connection paths in density-functional theory using modified electron–electron interactions that perform a long-range/short-range separation of the Coulomb interaction. These adiabatic connections allow us to define short-range exchange–correlation potentials and short-range local exchange–correlation energies per particle which we have calculated accurately for the...