Mohr, Stephan and Ratcliff, Laura E. and Genovese, Luigi and Caliste, Damien and Boulanger, Paul and Goedecker, Stefan and Deutsch, Thierry. (2015) Accurate and efficient linear scaling DFT calculations with universal applicability. Physical Chemistry Chemical Physics, 17 (47). pp. 3136031370.
Full text not available from this repository.
Official URL: https://edoc.unibas.ch/73857/
Downloads: Statistics Overview
Abstract
Density functional theory calculations are computationally extremely expensive for systems containing many atoms due to their intrinsic cubic scaling. This fact has led to the development of socalled linear scaling algorithms during the last few decades. In this way it becomes possible to perform ab initio calculations for several tens of thousands of atoms within reasonable walltimes. However, even though the use of linear scaling algorithms is physically well justified, their implementation often introduces some small errors. Consequently most implementations offering such a linear complexity either yield only a limited accuracy or, if one wants to go beyond this restriction, require a tedious fine tuning of many parameters. In our linear scaling approach within the BigDFT package, we were able to overcome this restriction. Using an ansatz based on localized support functions expressed in an underlying Daubechies wavelet basis which offers ideal properties for accurate linear scaling calculations we obtain an amazingly high accuracy and a universal applicability while still keeping the possibility of simulating large system with linear scaling walltimes requiring only a moderate demand of computing resources. We prove the effectiveness of our method on a wide variety of systems with different boundary conditions, for singlepoint calculations as well as for geometry optimizations and molecular dynamics.
Faculties and Departments:  05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker) 

UniBasel Contributors:  Goedecker, Stefan 
Item Type:  Article, refereed 
Article Subtype:  Research Article 
Publisher:  Royal Society of Chemistry 
ISSN:  14639076 
eISSN:  14639084 
Note:  Publication type according to Uni Basel Research Database: Journal article 
Identification Number: 

Last Modified:  15 Apr 2020 16:21 
Deposited On:  15 Apr 2020 16:21 
Repository Staff Only: item control page