电子结构的多片Gausslet基组
Multi-sliced Gausslet Basis Sets for Electronic Structure
摘要：
我们引入了高度本地的电子结构，这是非常有效的相关计算的基组附近的完整的限制。我们的方法是基于高斯，最近推出的小波平滑正交函数。我们适应的高斯到特定的系统，使用一维坐标变换，把更多的基础功能附近的核，同时保持正交性。三维基函数由一维函数的乘积以称为多切片的有效方式组成。我们用Hartree-Fock和密度矩阵重整化群（DMRG）计算氢链系统证明了新的基。使用这两种方法，我们可以在完整的基组极限中达到比常规高斯基组更高的精度，每个原子的误差接近0.1 mH。
英文摘要：
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced wavelet-like smooth orthogonal functions. We adapt the gausslets to particular systems using one dimensional coordinate transformations, putting more basis functions near nuclei, while maintaining orthogonality. Three dimensional basis functions are composed out of products of the 1D functions in an efficient way called multislicing. We demonstrate the new bases with both Hartree Fock and density matrix renormalization group (DMRG) calculations on hydrogen chain systems. With both methods, we can go to higher accuracy in the complete basis set limit than is practical for conventional Gaussian basis sets, with errors near 0.1 mH per atom.
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