Academic Journal
Application of a New Algorithm for the Symmetric Eigenproblem to Computational Quantum Chemistry
| العنوان: | Application of a New Algorithm for the Symmetric Eigenproblem to Computational Quantum Chemistry |
|---|---|
| المؤلفون: | Inderjit Dhillon, George Fann, Beresford Parlett |
| المساهمون: | The Pennsylvania State University CiteSeerX Archives |
| المصدر: | http://www.cs.utexas.edu/users/inderjit/public_papers/fannchem1.ps.gz. |
| بيانات النشر: | CD-ROM |
| سنة النشر: | 1997 |
| المجموعة: | CiteSeerX |
| الوصف: | We present performance results of a new method for computing eigenvectors of a real symmetric tridiagonal matrix. The method is a variation of inverse iteration and can in most cases substantially reduce the time required to produce orthogonal eigenvectors. Our implementation of this algorithm has been quite effective in solving "degenerate" eigenproblems in computational chemistry. On a biphenyl example, the implementation is 46 times faster than an earlier PeIGS 2.0 code using 1 processor of the IBM SP. It reduces the time for computing eigenvectors of this 966 \Theta 966 matrix to under 0.15 seconds using 64 processors of the IBM SP. We present performance results for calculations from the SGI PowerChallenge and the IBM SP. 1 Introduction In computational chemistry, the solution of dense real symmetric standard eigensystem problems is often required to obtain energy states of Hamiltonians. The computational chemists require all or a certain fraction of the spectrum and its associat. |
| نوع الوثيقة: | text |
| وصف الملف: | application/postscript |
| اللغة: | English |
| Relation: | http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.40.2716; http://www.cs.utexas.edu/users/inderjit/public_papers/fannchem1.ps.gz |
| الاتاحة: | http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.40.2716 http://www.cs.utexas.edu/users/inderjit/public_papers/fannchem1.ps.gz |
| Rights: | Metadata may be used without restrictions as long as the oai identifier remains attached to it. |
| رقم الانضمام: | edsbas.85FEBD99 |
| قاعدة البيانات: | BASE |
| الوصف غير متاح. |