PyBEST: Improved functionality and enhanced performance

We present a methodological update to the Pythonic Black-box Electronic Structure Tool (PyBEST), a fully-fledged modern electronic structure software package. Among other things, these include the extensions to pair Coupled Cluster Doubles (pCCD) open-shell electronic structures via the ionization potential and double ionization potential equation of motion formalism (IP-EOM-pCCD and DIP-EOM-pCCD), tailored Coupled Cluster methods, EOM extensions on top of the linearized Coupled Cluster correction on top of pCCD, the configuration interaction correction on top of pCCD, and the static pCCD-in-DFT embedding. Furthermore, we have increased the performance of PyBEST by optimizing its underlying tensor contraction engine and providing GPU support via the CuPy library.

本研究提出对Pythonic Black-box Electronic Structure Tool（PyBEST）的方法论更新，PyBEST是一款功能完备的现代电子结构软件包。其中，包括通过电离势和双电离势运动方程形式（IP-EOM-pCCD和DIP-EOM-pCCD）扩展对偶耦合簇双重（pCCD）开壳电子结构，定制化的耦合簇方法，基于pCCD的线性化耦合簇校正之上的运动方程扩展，以及pCCD之上的构型相互作用校正，以及静态pCCD-in-DFT嵌入。此外，通过优化其底层张量收缩引擎和通过CuPy库提供GPU支持，我们提升了PyBEST的性能。