期刊
JOURNAL OF CHEMICAL PHYSICS
卷 141, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4901021
关键词
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资金
- Fonds der chemischen Industrie (FCI) through the Sachkostenzuschuss
- DFG [BI-1432/2-1]
We present a method to remove the singular nuclear potential in a molecule and replace it with a regularized potential that is more amenable to be represented numerically. The singular nuclear potential is canceled by the similarity-transformed kinetic energy operator giving rise to an effective nuclear potential that contains derivative operators acting on the wave function. The method is fully equivalent to the non-similarity-transformed version. We give numerical examples within the framework of multi-resolution analysis for medium-sized molecules. (C) 2014 AIP Publishing LLC.
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