Challenges in large scale quantum mechanical calculations. (7th November 2016)

• Record Type: Journal Article
• Authors: Ratcliff, Laura E.; Mohr, Stephan; Huhs, Georg; Deutsch, Thierry; Masella, Michel; Genovese, Luigi
• Is Part Of: Wiley interdisciplinary reviews. Volume 7:Number 1(2017)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2016-11-07
• Subjects: Chemistry, Physical and theoretical -- Periodicals; Cheminformatics -- Periodicals; Biochemistry -- Periodicals; 541.220285
• DOI: 10.1002/wcms.1290
• Languages: English
• ISSNs: 1759-0876

Abstract

Abstract : 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 by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum‐mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges, and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains. WIREs Comput Mol Sci 2017, 7:e1290. doi: 10.1002/wcms.1290 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Abstract : Overview of the popular methods used in simulations of systems with atomistic resolution, showing the typical length scales over which they are applied as well as the degree of transferability of each method, i.e., the extent to which they give accurate results across different systems without re‐tuning.