Full-Potential Electronic Structure Method: Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory

by John M. Wills, Mebarek Alouani, Per Andersson

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.

212 pages, Kindle Edition

First published January 1, 2010

About the author

John M. Wills is a former Chicago police officer and retired FBI agent. He is a freelance writer and award-winning author in a variety of genres, including novels, short stories and poetry. He has published more than 150 articles relating to officer training, street survival, fitness and ethics. John also writes book reviews for the New York Journal of Books and is a member of the National Book Critics Circle. He also writes video scripts honoring fallen first responders and military personnel for the William McLain Foundation. His latest novel is, The Storm.. Visit John at:https://jwillsbooks.com/ .