Pythonic Black-box Electronic Structure Tool (PyBEST). An open-source Python platform for electronic structure calculations at the interface between chemistry and physics

Abstract

Pythonic Black-box Electronic Structure Tool (PyBEST) represents a fully-fledged modern electronic structure software package developed at Nicolaus Copernicus University in Toruń. The package provides an efficient and reliable platform for electronic structure calculations at the interface between chemistry and physics using unique electronic structure methods, analysis tools, and visualization. Examples are the (orbital-optimized) pCCD-based models for ground- and excited-states electronic structure calculations as well as the quantum entanglement analysis framework based on the single-orbital entropy and orbital-pair mutual information. PyBEST is written primarily in the Python3 programming language with additional parts written in C++, which are interfaced using Pybind11, a lightweight header-only library. By construction, PyBEST is easy to use, to code, and to interface with other software packages. Moreover, its modularity allows us to conveniently host additional Python packages and software libraries in future releases to enhance its performance. The electronic structure methods available in PyBEST are tested for the half-filled 1-D model Hamiltonian. The capability of PyBEST to perform large-scale electronic structure calculations is demonstrated for the model vitamin B12 compound. The investigated molecule is composed of 190 electrons and 777 orbitals for which an orbital optimization within pCCD and an orbital entanglement and correlation analysis are performed for the first time.

arXiv comment40 pages, 2 figures

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Cited by in corpus (11)

• Excited States From State Specific Orbital Optimized Pair Coupled Cluster
• A configuration interaction correction on top of pair coupled cluster doubles
• The relationship between structure and excited-state properties in polyanilines from geminal-based methods
• Static Embedding with Pair Coupled Cluster Doubles Based Methods
• Exploring electron affinities, LUMO energies, and band gaps with electron-pair theories
• Linear Response pCCD-Based Methods: LR-pCCD and LR-pCCD+S Approaches for the Efficient and Reliable Modeling of Excited state Properties
• Benchmarking ionization potentials from the simple pCCD model
• Delving into the Catalytic Mechanism of Molybdenum Cofactors: A Novel Coupled Cluster Study
• Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods
• Tuning Domain-Based Charge Transfer in Organic Dyes: Impact of Heteroatom Doping on the $\pi$-Linker of Carbazole-Based Systems
• Ionization Potentials at Mean-Field Computational Cost: The Extended Koopmans' Framework for pCCD