论文标题
共线H $ _3 $的基准势能曲线
Benchmark potential energy curve for collinear H$_3$
论文作者
论文摘要
据报道，H $ _3 $系统的共线核配置的基准质量势能曲线。使用优化的片段初始化技术，使用明确相关的高斯（ECG）基础函数来求解电子schrödinger方程，从而大大降低了计算成本。结果，计算出的能量改进了最近的基于轨道和ECG的计算。从结合良好的基础设置开始，使用有效的ECG重新恢复方法生成了一系列核配置，以估计的每十亿个次数精度估计的势能曲线。
A benchmark-quality potential energy curve is reported for the H$_3$ system in collinear nuclear configurations. The electronic Schrödinger equation is solved using explicitly correlated Gaussian (ECG) basis functions using an optimized fragment initialization technique that significantly reduces the computational cost. As a result, the computed energies improve upon recent orbital-based and ECG computations. Starting from a well-converged basis set, a potential energy curve with an estimated sub-parts-per-billion precision is generated for a series of nuclear configurations using an efficient ECG rescaling approach.
