2.6k citations · 9.8k across the 44 of their papers we have counts for
44 papers
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…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
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…
High electrical conductivity of single metal-organic chains
Pablo Ares, Pilar Amo-Ochoa, Jose M. Soler +3
Molecular wires are essential components for future nanoscale electronics. However, the preparation of individual long conductive molecules is still a challenge. MMX metal-organic…
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…
Optimization of an exchange-correlation density functional for water
Michelle Fritz, Marivi Fernandez-Serra, Jose M. Soler
We describe a method, that we call data projection onto parameter space (DPPS), to optimize an energy functional of the electron density, so that it reproduces a dataset of experim…