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Exact-exchange Kohn-Sham potential, surface energy, and work function of jellium slabs
(American Physical Society, 2008-08)
Exact-exchange self-consistent calculations of the Kohn-Sham potential, surface energy, and work function of jellium slabs are reported in the framework of the optimized effective potential (OEP) scheme of density functional ...
Role of occupied d states in the relaxation of hot electrons in Au
(American Physical Society, 2000-07-15)
We present first-principles calculations of electron-electron scattering rates of low-energy electrons in Au. Our full band-structure calculations indicate that a major contribution from occupied d states participating in ...
Energy loss of charged particles moving parallel to a magnesium surface
(American Physical Society, 2008-10)
We present it ab initio calculations of the electronic energy loss of charged particles moving outside a magnesium surface, from a realistic description of the one-electron band structure and a full treatment of the dynamical ...
First-principles calculations of hot-electron lifetimes in metals
(American Physical Society, 2000)
First-principles calculations' of the inelastic lifetime of low-energy electrons in Al, Mg, Be, and Cu are reported. Quasiparticle damping rates are evaluated from the: knowledge of the electron self-energy, which we compute ...
Role of occupied d bands in the dynamics of excited electrons and holes in Ag
(American Physical Society, 2003)
The role that occupied d bands play in the inelastic lifetime of bulk and surface states in Ag is investigated from the knowledge of the quasiparticle self-energy. In the case of bulk electrons, sp bands are taken to be ...
Position-dependent exact-exchange energy for slabs and semi-infinite jellium
(American Physical Society, 2009-12)
The position-dependent exact-exchange energy per particle epsilon(x)(z) (defined as the interaction between a given electron at z and its exact-exchange hole) at metal surfaces is investigated, by using either jellium slabs ...
Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
(American Physical Society, 2009-02)
We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the Perdew-Burke-Ernzerhof ...