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 first 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 effort 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 effectively. 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 effect of new models.
1117036549
Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
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 first 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 effort 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 effectively. 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 effect of new models.
109.99
In Stock
5
1
Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
200
Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory
200
109.99
In Stock
Product Details
| ISBN-13: | 9783642266249 |
|---|---|
| Publisher: | Springer Berlin Heidelberg |
| Publication date: | 01/27/2013 |
| Series: | Springer Series in Solid-State Sciences , #167 |
| Edition description: | 2010 |
| Pages: | 200 |
| Product dimensions: | 6.10(w) x 9.25(h) x 0.02(d) |
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