Title: Encoding electronic ground-state information with variational even-tempered basis sets Show Chinese title

Title: 用变分偶次幂基组编码电子基态信息

Abstract: We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered orbitals that achieves hydrogen energy accuracy on par with the conventional formalism, with lower optimization cost and improved scalability. Second, we propose a symmetry-adapted, even-tempered formalism specifically designed for molecular systems. It requires only primitive S-subshell Gaussian-type orbitals and uses two parameters to characterize all exponent coefficients. In the case of the diatomic hydrogen molecule, the basis set generated by this formalism produces a dissociation curve more consistent with cc-pV5Z than cc-pVTZ at the size of aug-cc-pVDZ. Finally, we test our even-tempered formalism against several types of tetra-atomic hydrogen molecules for ground-state computation and point out its current limitations and potential improvements. Show Chinese abstract

Abstract: 我们提出一种基于偶温基函数的系统导向基组设计，以变分方式将电子基态信息编码到分子轨道中。 首先，我们引入一种简化的同心偶温轨道形式，在达到与传统形式相当的氢能量精度的同时，具有更低的优化成本和更好的可扩展性。 其次，我们提出一种针对分子系统的对称适应性偶温形式。 它仅需要原始S子壳层高斯型轨道，并使用两个参数来表征所有指数系数。 在双原子氢分子的情况下，该形式生成的基组在aug-cc-pVDZ规模下产生的解离曲线比cc-pVTZ更符合cc-pV5Z。 最后，我们对几种类型的四原子氢分子进行了基态计算测试，并指出了该偶温形式当前的局限性和潜在改进方向。