544 citations · 573 across the 4 of their papers we have counts for
4 papers
Anti-Coulomb ion-ion interactions: a theoretical and computational study
Alec Wills, Anthony Mannino, Isidro Losada +3
The free energy of ion solvation can be decomposed into enthalpic and entropic contributions. This helps to understand the connection between the dielectric properties and the unde…
Critical analysis of the response function in low dimensional materials
Simon Divilov, Sara G. Mayo, Jose M. Soler +1
The presence of sharp peaks in the real part of the static dielectric response function are usually accepted as indication of charge or spin instabilities in a material. However, t…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
Band Unfolding Made Simple
Sara G. Mayo, Felix Yndurain, Jose M. Soler
We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal…