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21 papers · 1 filter
The SIESTA method for ab initio order-N materials simulation
Jose M. Soler, Emilio Artacho, Julian D. Gale +4
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includ…
Many-body GW Calculations of Ground-State Properties: Quasi-2D Electron Systems and van der Waals Forces
P. Garcia-Gonzalez, R. W. Godby
We present GW many-body results for ground-state properties of two simple but very distinct families of inhomogenous systems in which traditional implementations of density-functio…
Role of bulk and surface phonons in the decay of metal surface states
A. Eiguren, B. Hellsing, F. Reinert +5
We present a comprehensive theoretical investigation of the electron-phonon contribution to the lifetime broadening of the surface states on Cu(111) and Ag(111), in comparison with…
Can optical spectroscopy directly elucidate the ground state of C20?
Alberto Castro, M. A. L. Marques, Julio A. Alonso +3
The optical response of the lowest energy members of the C20 family is calculated using time-dependent density functional theory within a real-space, real-time scheme. Significant…
Excitonic effects in solids described by time-dependent density functional theory
Lucia Reining, Valerio Olevano, Angel Rubio +1
Starting from the many-body Bethe-Salpeter equation we derive an exchange-correlation kernel that reproduces excitonic effects in bulk materials within time-dependent dens…
Bonding, Moment Formation, and Magnetic Interactions in Ca14MnBi11 and Ba14MnBi11
D. Sanchez-Portal, Richard M. Martin, S. M. Kauzlarich +1
The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number (104) of atoms in the primi…