Inclusion of Relativistic Effects in Electronic Structure Calculations
نویسندگان
چکیده
منابع مشابه
Relativistic electronic-structure calculations for molecules
c © 2000 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher ment...
متن کاملthe effects of changing roughness on the flow structure in the bends
flow in natural river bends is a complex and turbulent phenomenon which affects the scour and sedimentations and causes an irregular bed topography on the bed. for the reason, the flow hydralics and the parameters which affect the flow to be studied and understand. in this study the effect of bed and wall roughness using the software fluent discussed in a sharp 90-degree flume bend with 40.3cm ...
Relativistic calculations of atomic structure
This paper is intended to give a review on relativistic atomic structure calculations [1] with emphasis on the Multiconfigurational-Dirac-Foek method, Dr Crossley has summarized in his preeeeding paper most of the non-relativistic methods whieh lead to good binding energies and transition probabilities. Both quantities are espeeially important in astrophysies and plasma physies. Sinee relativis...
متن کاملRelativistic Pseudopotential Calculations for Electronic Excited States
Relativistic and electron correlation effects play a important role in the electronic structure of molecules containing heavy elements (main group elements, transition metals, lanthanide and actinide complexes). It is therefore mandatory to account for them in quantum mechanical methods used in theoretical chemistry, when investigating for instance the properties of heavy atoms and molecules in...
متن کاملParallelism in Electronic Structure Calculations
Electronic structure calculations demonstrate poor scaling behavior for large systems. Expensive correction procedures are often necessary to obtain good results, and many of these methods, such as MP2, scale as poorly as O(N^5). With such large problems, proper exploitation of parallelism is essential to make the computation tractable. Therefore, in this class, I want to obtain a fundamental u...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Australian Journal of Physics
سال: 1986
ISSN: 0004-9506
DOI: 10.1071/ph860667