SIESTA: A Linear-Scaling Method for Density Functional Calculations
MetadataShow full item record
The last two decades has seen the rise of density functional theory (DFT) from a technique largely confined to solid state physics to become arguably the most popular quantum mechanical technique, embraced by chemists, geologists and most scientific disciplines that are concerned with the atomic structure of nature. This popularity has arisen largely from its ability to provide a reasonable quality description of properties at a relative modest computational cost in comparison to traditional wavefunction theory based approaches. Whilst density functional theory in its purest sense is an exact theory.
Showing items related by title, author, creator and subject.
Using meta-analytic path analysis to test theoretical predictions in health behavior: An illustration based on meta-analyses of the theory of planned behaviorHagger, Martin; Chan, Derwin; Protogerou, Cleo; Chatzisarantis, Nikos (2016)Objective: Synthesizing research on social cognitive theories applied to health behavior is an important step in the development of an evidence base of psychological factors as targets for effective behavioral interventions. ...
Change management: a grounded-theory case study of a large organisation's efforts to introduce a new system of personnel performance managementHeaven, Michael (1998)This is the report of a study into educational change. The purpose of the investigation was to observe and analyse an example of a system-wide policy change through an intensive and disciplined case study, in order to ...
Alchin, Mark David (2011)Australia’s rangelands encompass approximately 80% of the continent and generate significant wealth through a range of industries. The rangelands comprise four major ecosystem types, these are: grasslands, shrublands, ...