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• W2183639283 abstract "DFT (Density functional Theory) is an essential tool in the molecular modeling, especially for studies in biology and nanotechnology. A new algorithm is presented here to improve the efficiency of the computation of exchangecorrelation contributions, a major time-consuming step in a DFT calculation in the Q-Chem Program. Q-Chem is a state-of-the-art commercial quantum chemistry program that is used to model atomic and molecular processes in a wide range of disciplines, including biology, chemistry, and materials science. The new method, called multiresolution exchage-correlation (mrXC), takes advantage of the variation in resolution among the Gaussian basis functions, and shifts the calculation associated with low-resolution (smooth) basis function pairs to an even-spaced cubic grid. It . Preliminary results with local density approximation have shown that mrXC yields 3 -5 times improvement in efficiency without loss of accuracy." @default.
• W2183639283 created "2016-06-24" @default.
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• W2183639283 date "2006-05-07" @default.
• W2183639283 modified "2023-09-25" @default.
• W2183639283 title "Fast Density-Functional-Theory Calculation With Q-Chem Program" @default.
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