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ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals
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DOI：10.1063/5.0219015.png)
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摘要
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ModelHamiltonian is a free, open source, and cross-platform Python library designed to express model Hamiltonians, including spin-based Hamiltonians (Heisenberg and Ising models) and occupation-based Hamiltonians (Pariser-Parr-Pople, Hubbard, and H & uuml;ckel models) in terms of 1- and 2-electron integrals, so that these systems can be easily treated by traditional quantum chemistry software programs. ModelHamiltonian was originally intended to facilitate the testing of new electronic structure methods using HORTON but emerged as a stand-alone research tool that we recognize has wide utility, even in an educational context. ModelHamiltonian is written in Python and adheres to modern principles of software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. While we anticipate that most users will use ModelHamiltonian as a Python library, we include a graphical user interface so that models can be built without programming, based on connectivity/parameters inferred from, for example, a SMILES string. We also include an interface to ChatGPT so that users can specify a Hamiltonian in plain language (without learning ModelHamiltonian's vocabulary and syntax). This article marks the official release of the ModelHamiltonian library, showcasing its functionality and scope.
Keyword:
COUPLED-PAIR THEORIES
CONFIGURATION-INTERACTION
ANTISYMMETRIC PRODUCTS
BREAKING
EQUATION
STATES
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IF:
3.1
论文数:
7.2W
被引数:
23.2W
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