The Python-based Simulations of Chemistry Framework (PySCF)

Abstract

PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range of tools to support simulations of finite size systems, extended systems with periodic boundary conditions, low dimensional periodic systems, and custom Hamiltonians, using mean-field and post-mean-field methods with standard Gaussian basis functions. To ensure easy of extensibility, PySCF uses the Python language to implement almost all its features, while computationally critical paths are implemented with heavily optimized C routines. Using this combined Python/C implementation, the package is as efficient as the best existing C or Fortran based quantum chemistry programs. In this paper we document the capabilities and design philosophy of the current version of the PySCF package.

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Cited by in corpus (10)

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• Excited states using semistochastic heat-bath configuration interaction
• Reducing qubit requirements for quantum simulation using molecular point group symmetries
• An assessment of initial guesses for self-consistent field calculations. Superposition of Atomic Potentials: simple yet efficient
• adcc: A versatile toolkit for rapid development of algebraic-diagrammatic construction methods
• Quantum-classical hybrid algorithm using an error-mitigating $N$-representability condition to compute the Mott metal-insulator transition
• Computation of ground-state properties in molecular systems: back-propagation with auxiliary-field quantum Monte Carlo
• Stochastic Coupled Cluster Theory: Efficient Sampling of the Coupled Cluster Expansion
• Limitations of Hartree-Fock with quantum resources
• Towards Compact Wavefunctions from Quantum-Selected Configuration Interaction