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Investigation of a grid-free density functional theory (DFT) approach

机译：无网格密度泛函理论（DFT）方法的研究

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Density functional theory (DFT) has gained popularity, because it can frequently give accurate energies and geometries. Because evaluating DFT integrals fully analytically is usually impossible, most implementations use numerical quadrature over grid points, which can lead to numerical instabilities. To avoid these instabilities, the Almlof-Zheng (AZ) grid-free approach was developed. This approach involves application of the resolution of the identity (RI) to evaluate the integrals. The focus of the current work is on the implementation of the AZ approach into the electronic structure code GAMESS, and on the convergence of the resolution of the identity with respect to basis set in the grid-free approach. Both single point energies and gradients are calculated for a variety of functionals and molecules. Conventional atomic basis sets are found to be inadequate for fitting the RI, particularly for gradient corrected functionals. Further work on developing auxiliary basis set approaches is warranted. (C) 1998 American Institute of Physics.. [References: 68]
机译：密度泛函理论（DFT）已广受欢迎，因为它可以经常给出准确的能量和几何形状。由于通常不可能完全通过分析来评估DFT积分，因此大多数实现在网格点上使用数值正交，这可能会导致数值不稳定。为了避免这些不稳定性，开发了Almlof-Zheng（AZ）无网格方法。该方法涉及应用身份解析（RI）来评估积分。当前工作的重点是在电子结构代码GAMESS中实施AZ方法，以及在无网格方法中相对于基础设置的身份解析的收敛。计算了各种功能和分子的单点能量和梯度。发现常规原子基集不足以拟合RI，特别是对于梯度校正的函数。有必要进一步发展辅助基础集方法。 （C）1998美国物理研究所。[参考：68]

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