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Full-Potential Electronic Structure Method - Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Paperback, 2010 ed.)
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Full-Potential Electronic Structure Method - Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory (Paperback, 2010 ed.)
Series: Springer Series in Solid-State Sciences, 167
Expected to ship within 10 - 15 working days
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This is a book describing electronic structure theory and
application within the framework of a methodology implemented in
the computer code RSPt. In 1986, when the code that was to become
RSPt was developed enough to be useful, it was one of the ?rst
full-potential, all-electron, relativistic implem- tations of DFT
(density functional theory). While RSPt was documented p-
asitically in many publications describing the results of its
application, it was many years before a publication explicitly
describing aspects of the method appeared. In the meantime, several
excellent all-electron, full-potential me- ods had been developed,
published, and become available. So why a book about RSPt now? The
code that became RSPt was initially developed as a personal
research tool, rather than a collaborative e?ort or as a product.
As such it required some knowledge of its inner workings to use,
and as it was meant to be m- imally ?exible, the code required
experience to be used e?ectively. These - tributes inhibited, but
did not prevent, the spread of RSPt as a research tool. While
applicable across the periodic table, the method is particularly
useful in describing a wide range of materials, including heavier
elements and c- pounds, and its ?exibility provides targeted
accuracy and a convenient and accurate framework for implementing
and assessing the e?ect of new models.
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