Calculation of shape-truncation functions for hexagonal cells

Dimitris Zaharioudakis

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Calculation of shape-truncation functions for hexagonal cells

机译：六角形单元的形状截断函数的计算

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The semianalytical method for the calculation of the shape function coefficients which we developed by combining analytical and numerical techniques is now applied to cells with hexagonal symmetry. All values of the c/a ratio are taken into account and our calculated coefficients are used to evaluate three dimensional integrals that we frequently meet in electronic structure calculations, without imposing any approximations on the shape of the unit cell.

机译：我们通过结合分析和数值技术开发的用于计算形状函数系数的半分析方法，现已应用于具有六边形对称性的单元格。 c / a比的所有值都被考虑在内，我们计算出的系数用于评估我们在电子结构计算中经常遇到的三维积分，而无需对单位晶格的形状施加任何近似值。

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《Computer physics communications》 |2001年第3期|共23页
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Dimitris Zaharioudakis;
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1. Calculation of shape-truncation functions for hexagonal cells [J] . Dimitris Zaharioudakis Computer physics communications . 2001,第3期

机译：六角形单元的形状截断函数的计算
2. Calculation of shape-truncation functions for cubic cells [J] . D. Zaharioudakis Computer physics communications . 2000,第1a2期

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Calculation of shape-truncation functions for hexagonal cells

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