Accelererade rekursiva expansioner med tillämpningar inom elektrontäthetsteori

Tidsperiod: 2013-01-01 till 2016-12-31

Projektledare: Emanuel Rubensson

Finansiär: Vetenskapsrådet

Bidragstyp: Projektbidrag

Budget: 3 200 000 SEK

We propose the development of a new class of accelerated recursive expansion methods for electronic structure calculations. Our aim is to substantially reduce the computational effort required by modern software for electronic structure calculations and ab initio molecular dynamics simulations. In order to ensure the reliability of the developed methods we shall put a particular effort into error analysis and the development of error bounds.Fast and reliable electronic structure and ab initio molecular dynamics software is important for the ability to perform computer based studies for a wide range of problems in chemistry, biology and materials science.The scientific challenges of this project concern acceleration and error analysis of recursive expansion methods for the one-electron density matrix. We will address these challenges through a combination of algorithmic improvements and the development of novel matrix function perturbation theory.The ambition is that the developed methods shall become widely used and a standard for electronic structure calculations.