544 citations · 864 across the 6 of their papers we have counts for
6 papers
OPTIMADE, an API for exchanging materials data
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin +53
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible an…
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…
Challenges in Large Scale Quantum Mechanical Calculations
Laura E. Ratcliff, Stephan Mohr, Georg Huhs +3
During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made…
Towards a Common Format for Computational Material Science Data
Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko +5
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which m…
SIESTA-PEXSI: Massively parallel method for efficient and accurate \textit{ab initio} materials simulation without matrix diagonalization
Lin Lin, Alberto García, Georg Huhs +1
We describe a scheme for efficient large-scale electronic-structure calculations based on the combination of the pole expansion and selected inversion (PEXSI) technique with the SI…