Fast solver for Poisson's equation appearing in electronic-structure calculations.
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Accession number;99A0182287
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| Title;Fast solver for Poisson's equation appearing in electronic-structure calculations. |
| Author;
MIKAMO TOSHIAKI
(Nagoya Univ., Grad. Sch.)
SUGIHARA MASAAKI
(Nagoya Univ., Grad. Sch.)
SUDA REIJI
(Nagoya Univ., Grad. Sch.)
MATSUSE TAKEHIRO
(Shinshu Univ., Text. Sci. and Technol.)
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Journal Title;Joho Shori Gakkai Kenkyu Hokoku
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Journal Code:Z0031B
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ISSN:0919-6072
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VOL.98;NO.115(HPC-74);PAGE.1-6(1998)
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| Figure&Table&Reference;FIG.4, TBL.2, REF.9 |
| Pub. Country;Japan |
| Language;Japanese |
| Abstract;The Kohn-Sham method is well known as a promising one for ab initio electronic structure calculations. This method is based on the principle that the electoron density entirely determines the ground state wave function and the electronic properties, and has a feature in that exchange-correlation effect can easily been taken in. In the Kohn-Sham method, Poisson's equation should be solved accurately and fast. In this note, we propose the finite-difference method combined with a coordinate transformation, which is designed to obtain a small grid spacing in the vicinity of the atom (the origin), and show that the proposed method works well for a simple test problem. We also compare the performance of several solvers (MICCG method, Bi-CGSTAB method, and SOR method) for coordinate transformed Poisson's equation and conclude that the MICCG method is the best one. (author abst.) |
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