PyBEST: Improved functionality and enhanced performance

doi:10.1016/j.cpc.2023.109049

PyBEST: Improved functionality and enhanced performance

2024-04-01

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Katharina Bogusławski

Seyedehdelaram Jahani

Maximilian H. Kriebel

DOI：10.1016/j.cpc.2023.109049

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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.

Keyword:

PyBEST

Coupled cluster theory

pCCD

Python

CuPy

GPU

WFT-in-DFT

IP/DIP-EOM

PyBEST: Improved functionality and enhanced performance

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