Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
By Robert M. Parrish, L. Burns, Daniel G. A. Smith, Andrew C. Simmonett, A. DePrince, E. Hohenstein, U. Bozkaya, A. Sokolov, Roberto Di Remigio, R. M. Richard and 16 more. 2017
1,089 citations recorded by the source corpus.
Psi4 is an ab initio electronic structure program providing methods such as Hartree-Fock, density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows alongside other Python tools. Several new features have been added with the aid of libraries providing easy access to techniques such as density fitting, Cholesky decomposition, and Laplace denominators. The build system has been completely rewritten to simplify interoperability with independent, reusable software components for quantum chemistry. Finally, a wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory (F-SAPT and O-SAPT), density-fitted coupled cluster with frozen natural orbitals [DF-FNO-CCSD(T)], orbital-optimized perturbation and coupled-cluster methods (e.g., OO-MP2 and OO-CCSD), density-fitted multiconfigurational self-consistent field (DF-MCSCF), density cumulant functional theory (DCT), algebraic-diagrammatic construction [ADC(2)] excited states, improvements to the geometry optimizer, and the “X2C” approach to relativistic corrections, among many other improvements.
Subfields: Atomic and Molecular Physics, and Optics, Catalysis, Materials Chemistry
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In Atomic and Molecular Physics, and Optics
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In Materials Chemistry
Citations in the corpus
- Quantum phase estimation of multiple eigenvalues for small-scale (noisy) experiments (2018, methodology): “We calculate theHartree–Fock and full-CI solutions to the ground state using the psi4 package [38]with the openfermion interface [9].”
- QUESTDB: A database of highly accurate excitation energies for the electronic structure community (2020, methodology): “For radicals, we applied both the U (unrestricted) and RO (restricted open-shell) versions of CCSD and CC3 as implemented in the PSI4 code [213] to perform our benchmarks.”
- Hartree-Fock on a superconducting qubit quantum computer (2020, methodology): “For the Hydrogen chains OpenFermion [34] and Psi4 [42] were used to generate the integrals.”
- PennyLane: Automatic differentiation of hybrid quantum-classical computations (2018, neutral): “It employs the quantum chemistry packages PySCF [ 46 ] , Psi4 [ 47, 48 ] , and OpenFermion [ 49 ] .”