libDMET_with_QC

libDMET (pyscf 2.1) with unitary CCSD solvers of quantum computing chemistry.

Installation

1. Please refer to libdmet_preview for the installation of libDMET.
2. Please refer to QCSOLVERS.md, for the configuration of quantum computing chemistry solvers.

Prerequisites

• libdmet
• pyscf 2.1 or higher
• matplotlib 3.7.1 or higher
• julia 0.5.7 or higher
• numpy 1.21
• openfermion 1.3.0
• openfermionpyscf 0.5
• fqe 0.2.0
• projectq 0.7.3

Reference

The following papers should be cited in publications utilizing the libDMET program package:

• Cui, Z.-H., Zhu, T., Chan, G. K.-L. Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory. J. Chem. Theory Comput. 16, 119–129 (2020).
• Zhu, T., Cui, Z.-H., Chan, G. K.-L. Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory. J. Chem. Theory Comput. 16, 141–153 (2020).

If you use QC solvers in your research, please cite this paper:

• Changsu Cao, Jinzhao Sun, Xiao Yuan, Han-Shi Hu, Hung Q Pham, Dingshun Lv, Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding. arXiv:2209.03202v2 (2023).

Specifically, if you use the quantum computing solver based on FQE (QCfqe), please also cite:

• Rubin, N. C. et al. The Fermionic Quantum Emulator. Quantum 5, 568 (2021).

If you use the quantum computing solver based on Yao (QCyao), please also cite:

• Luo, X.-Z., Liu, J.-G., Zhang, P, Wang, L. Yao.jl: Extensible, Efficient Framework for Quantum Algorithm Design. Quantum 4, 341 (2020).