Next Generation Quantum Chemistry for Large Bio-Molecules

Abstract

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.