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DOI 10.5286/raltr.2014002
Persistent URL http://purl.org/net/epubs/work/11251045
Record Status Checked
Record Id 11251045
Title Density Functional Theory for Experimentalists: A Four-Lecture Primer
Abstract This report provides a self-contained introduction to density functional theory in the form of four consecutive lectures, originally written for the postgraduate curriculum at University College London. With the experimentalist in mind, they are intended as a first dive into the practice and underlying conceptual framework of modern first-principles materials modelling methodologies. To this end, extensive examples and illustrations are given using the CASTEP code and the Materials Studio software package. All throughout, the emphasis is on the use of these valuable tools in the interpretation of experimental data beyond phenomenological and heuristic models.
Organisation ISIS , ISIS-GEN , STFC
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Licence Information: Creative Commons Attribution 3.0 Unported (CC BY 3.0)
Language English (EN)
Type Details URI(s) Local file(s) Year
Report RAL Technical Reports RAL-TR-2014-002. STFC, 2014. RAL-TR-2014-002.pdf 2014