FIRST PRINCIPLE CALCULATION WITH INTERPOLATING SCALING FUNCTION ON ADAPTIVE GRIDDING

Wang-Chuang Kuo () and Jen-Chung Wang
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Wang-Chuang Kuo: Department of Physics, Natl. Sun Yat-Sen University, Kaohsiung, Taiwan, Republic of China
Jen-Chung Wang: Department of Physics, Natl. Sun Yat-Sen University, Kaohsiung, Taiwan, Republic of China

International Journal of Modern Physics C (IJMPC), 2007, vol. 18, issue 11, 1675-1687

Abstract: A new multi-resolution scheme based on interpolating scaling function (ISF) on adaptive gridding (AG) shows promise in the first principle calculation. It is simpler than the wavelet scheme and fully implements the fast wavelet transformation. Although the scheme is similar to the AG scheme on real space, ISF can represent fields more effectively and needs less grids than the scheme of real space does. This simple and effective method provides an alternative to both real space and wavelet methods in the first principle calculation.

Keywords: First principle calculation; Kohn–Sham equation; local density approximation; multi-resolution; interpolating scaling function; adaptive gridding; 11.25.Hf; 123.1K (search for similar items in EconPapers)
Date: 2007
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DOI: 10.1142/S0129183107011650

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