Improving Electronic Structure Calculations
نویسندگان
چکیده
منابع مشابه
Parallelism 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...
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A method for the inversion of block tridiagonal matrices encountered in electronic structure calculations is developed, with the goal of efficiently determining the matrices involved in the Fisher–Lee relation for the calculation of electron transmission coefficients. The new method leads to faster transmission calculations compared to traditional methods, as well as freedom in choosing alterna...
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ژورنال
عنوان ژورنال: Physics
سال: 2016
ISSN: 1943-2879
DOI: 10.1103/physics.9.108