C. R. Proetto

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Density-functional theory (DFT) for electrons at finite temperature is increasingly important in condensed matter and chemistry. The exact conditions that have proven crucial in constraining and constructing accurate approximations for ground-state DFT are generalized to finite temperature, including the adiabatic connection formula. We discuss consequences(More)
The discontinuous character of the exact-exchange-correlation (xc) energy functional of density functional theory is shown to arise naturally in the subband spectra of semiconductor quantum wells. Using an ab initio xc functional, including exchange exactly and correlation in an exact partial way, a discontinuity appears in the xc potential, each time a(More)
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art Variational Quantum Monte Carlo (VMC) numerical simulations for a three-dimensional electron gas under a strong(More)
The behavior of the surface barrier that forms at the metal-vacuum interface is important for several fields of surface science. Within the density functional theory framework, this surface barrier has two nontrivial components: exchange and correlation. Exact results are provided for the exchange component, for a jellium metal-vacuum interface, in a slab(More)
A two-dimensional (2D) electron gas formed in a modulation-doped GaAs/AlGaAs single quantum well undergoes a first-order transition when the first excited subband is occupied with electrons, as the Fermi level is tuned into resonance with the excited subband by applying a dc voltage. Direct evidence for this effect is obtained from low-temperature(More)
In potential-functional theory the total electronic energy is expressed as a functional of the external potential. We discuss how approximations, T s[v], of the noninteracting kinetic energy functional can be exploited for interacting systems. Two possibilities are discussed: (a) Via an adiabatic connection formula, T s[v0] can be used directly with the(More)
The Becke-Johnson exchange potential [A. D. Becke and E. R. Johnson, J. Chem. Phys. 124, 221101 (2006)] has been successfully used in electronic structure calculations within density-functional theory. However, in its original form, the potential may dramatically fail in systems with non-Coulombic external potentials, or in the presence of external magnetic(More)
Explicitly orbital-dependent approximations to the exchange-correlation energy functional of density functional theory typically not only depend on the single-particle Kohn-Sham orbitals but also on their occupation numbers in the ground-state Slater determinant. The variational calculation of the corresponding exchange-correlation potentials with the(More)
A simple exact-exchange density-functional method for a quasi-twodimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without approximations. When more subbands are occupied the exact-exchange potential is obtained numerically. The theory shows(More)