Computationally efficient implementation of hybrid functionals in SIESTA

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Journal ISSN
Volume Title
School of Science | D4 Julkaistu kehittämis- tai tutkimusraportti tai -selvitys
Date
2013
Major/Subject
Mcode
Degree programme
Language
en
Pages
22
Series
Aalto University publication series SCIENCE + TECHNOLOGY, 19/2013
Abstract
In this work we have implemented hybrid functionals into the SIESTA code, with the main goal to implement a fast general solver within the SIESTA framework that performs efficiently and scales linearly with increasing system size. We describe the implementation of the solver and apply it to study the properties of five insulating materials; NaCl, CaF2, CeO2, TiO2 and HfO2. We show that a systematic improvement in the basic description of the properties of these materials over standard Density Functional approaches can be obtained at a reasonable additional computational cost.
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Keywords
density-functional theory, exchange, hybrid functionals, SIESTA code
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