Next Generation Quantum Chemistry for Large Bio-Molecules


Knowledge Based Information Engineering, Toyohashi University of Technology
1-1 Hibarigaoka Tenpakucho Toyohashi, Japan
Japan Science and Technology Agency, CREST
4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan

(Received: March 23, 2007; Accepted for publication: June 7, 2007; Published on Web: July 20, 2007)

The application of quantum theory to the investigation of large bio-molecular systems may require an alternative general theory of many-body problems. Straightforward extension of rather established quantum chemical methodologies may encounter serious problems both theoretically and technically. In order to fulfill the required precision for bio-science, the representation of space in simulation is critical. For next generation quantum chemistry, there should be more refined tools than Gaussian basis functions which have been used over half a century. Preliminary application of multi-resolution multi-wavelet basis functions proved its efficiency in the prediction of molecular properties such as polarizability.

Keywords: Nano scale, Space representation, Multi-resolution, Wavelet basis

Abstract in Japanese

Text in Japanese

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