Large-Scale Condensed Matter DFT Simulations: Performance and Capabilities of the CRYSTAL Code

Abstract

Nowadays, the efficient exploitation of high-performance computing resources is crucial to extend the applicability of first-principles theoretical methods to the description of large, progressively more realistic molecular and condensed matter systems. This can be achieved only by devising effective parallelization strategies for the most time-consuming steps of a calculation, which requires some effort given the usual complexity of quantum-mechanical algorithms, particularly so if parallelization is to be extended to all properties and not just to the basic functionalities of the code. In this Article, the performance and capabilities of the massively parallel version of the Crystal17 package for first-principles calculations on solids are discussed. In particular, we present: (i) recent developments allowing for a further improvement of the code scalability (up to 32 768 cores); (ii) a quantitative analysis of the scaling and memory requirements of the code when running calculations with several thousands (up to about 14 000) of atoms per cell; (iii) a documentation of the high numerical size consistency of the code; and (iv) an overview of recent ab initio studies of several physical properties (structural, energetic, electronic, vibrational, spectroscopic, thermodynamic, elastic, piezoelectric, topological) of large systems investigated with the code.