 | | | | 1) 物質・材料研究機構 計算材料科学研究センター |
| | Abstract: We have developed a computer simulation system, made of a set of computer programs using a linear-scaling and a conventional planewave DFT codes, to analyze the catalytic reaction of nano-scale catalysts. Here, we briefly explain our computer codes and computational methods we have developed and report the results obtained using this system. |
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