Psi4: An open-source ab initio electronic structure program. The Psi4 program is a new approach to modern quantum chemistry, encompassing Hartree–Fock and density-functional theory to configuration interaction and coupled cluster. The program is written entirely in C++ and relies on a new infrastructure that has been designed to permit high-efficiency computations of both standard and emerging electronic structure methods on conventional and high-performance parallel computer architectures. Psi4 offers flexible user input built on the Python scripting language that enables both new and experienced users to make full use of the program’s capabilities, and even to implement new functionality with moderate effort. To maximize its impact and usefulness, Psi4 is available through an open-source license to the entire scientific community. © 2011 John Wiley & Sons, Ltd.

References in zbMATH (referenced in 8 articles )

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  1. Nicholas H. Stair, Francesco A. Evangelista: QForte: an efficient state simulator and quantum algorithms library for molecular electronic structure (2021) arXiv
  2. Robert A. Shaw; J. Grant Hill: libecpint: A C++ library for the effcient evaluation of integrals over effective core potentials (2021) not zbMATH
  3. Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz, Farnaz Heidar-Zadeh, Toon Verstraelen, Ramón Alain Miranda-Quintana, Paul W. Ayers: Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry (2021) arXiv
  4. Susi Lehtola; Conrad Steigemann; Micael J.T. Oliveira; Miguel A.L. Marques: Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018) not zbMATH
  5. Ville Bergholm, Josh Izaac, Maria Schuld, Christian Gogolin, M. Sohaib Alam, Shahnawaz Ahmed, Juan Miguel Arrazola, Carsten Blank, Alain Delgado, Soran Jahangiri, Keri McKiernan, Johannes Jakob Meyer, Zeyue Niu, Antal Száva, Nathan Killoran: PennyLane: Automatic differentiation of hybrid quantum-classical computations (2018) arXiv
  6. Jarrod R. McClean, Ian D. Kivlichan, Kevin J. Sung, Damian S. Steiger, Yudong Cao, Chengyu Dai, E. Schuyler Fried, Craig Gidney, Brendan Gimby, Pranav Gokhale, Thomas Häner, Tarini Hardikar, Vojtěch Havlíček, Cupjin Huang, Josh Izaac, Zhang Jiang, Xinle Liu, Matthew Neeley, Thomas O’Brien, Isil Ozfidan, Maxwell D. Radin, Jhonathan Romero, Nicholas Rubin, Nicolas P. D. Sawaya, Kanav Setia, Sukin Sim, Mark Steudtner, Qiming Sun, Wei Sun, Fang Zhang, Ryan Babbush: OpenFermion: The Electronic Structure Package for Quantum Computers (2017) arXiv
  7. Van Loan, Charles F.; Vokt, Joseph P.: Approximating matrices with multiple symmetries (2015)
  8. Wouters, Sebastian; Poelmans, Ward; Ayers, Paul W.; van Neck, Dimitri: CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry (2014)