论文标题
完整配置交互的形状
The Shape of Full Configuration Interaction to Come
论文作者
论文摘要
我们介绍了完整配置互动（FCI）理论的未来的观点，重点是概念细节而不是技术细节。在重新审视FCI的早期历史后，将其许多关键的当代近似值尽可能地相等，使用最近对苯分子的盲目挑战作为测试床[Eriksen等，J。Phys。化学Lett。，11，8922（2020）]。在此过程中，我们回顾了FCI继续证明必不可少的应用程序的范围，并讨论了其现代近似值必须满足的鲁棒性，功效和可靠性的所需特征。我们结束了关于最先进的优点的一般性观察，以及今天仍面临的一些挑战。尽管该领域多年来已经看到了巨大的进步 - 特别是过去十年 - 仍然很明显，我们的社区整体上有一种实质性的方法来增强近乎脱颖而出的电子结构理论的整体适用性，用于一般组成系统和增加规模的系统。
We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the early history of FCI, a number of its key contemporary approximations are compared on as equal a footing as possible, using a recent blind challenge on the benzene molecule as a testbed [Eriksen et al., J. Phys. Chem. Lett., 11, 8922 (2020)]. In the process, we review the scope of applications for which FCI continues to prove indispensable, and the required traits in terms of robustness, efficacy, and reliability its modern approximations must satisfy are discussed. We close by conveying a number of general observations on the merits offered by the state-of-the-art alongside some of the challenges still faced to this day. While the field has altogether seen immense progress over the years - the past decade, in particular - it remains clear that our community as a whole has a substantial way to go in enhancing the overall applicability of near-exact electronic structure theory for systems of general composition and increasing size.
