Fragment Molecular Orbital-based Variational Quantum Eigensolver (FMO/VQE) combines fragment molecular orbitals (FMO) and variational quantum eigensolver (VQE), strategically designed for optimal qubit utilization in fragment-based quantum chemistry simulations.
Fragment molecular orbital (FMO) method is a representative method to solve the electronic structures of large bio-molecules including protein, DNA, sugar chain, and so on.
Variational quantum eignsolver (VQE) method is developed to compute the ground state energy of a Hamiltonian and is based on the variational principle.
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FMO/VQE:
Copyright (c) 2023 Qunova Inc.
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VQE :
Copyright (c) 2023 Qunova Inc.
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OpenFMO:
Copyright (c) 2007 Yuichi Inadomi, Toshiya Takami, Hiroaki Honda, Jun Maki, and Mutsumi Aoyagi
Released under the MIT license
- Dr. Hocheol Lim (ihc0213@yonsei.ac.kr)
- Prof. Kyoung Tai No (ktno@bmdrc.org)
- Prof. June-Koo Kevin Rhee (rhee.jk@qunovacomputing.com)
This research was supported by Quantum Advantage challenge research based on Quantum Computing through the National Research Foundation of Korea (NRF) funded by the Ministry of Science and ICT (RS-2023-00257288).
- LINUX/UNIX Cluster Machines
- GNU C Compiler
- Intel C Compiler
- MPI Libraries (Default: Intel MPI Library) supproting MPI_Comm_spawn functions.
- Intel MKL(Math Kernel Library)
FMO/VQE program is available through the repositories hosted on github ( https://github.com/QuNovaComputing/OpenFMO-VQE).
To check out the latest FMO/VQE sources:
$ git clone https://github.com/QuNovaComputing/OpenFMO-VQE OpenFMO-VQE
Lim, H., Kang, D. H., Kim, J., Pellow-Jarman, A., McFarthing, S., Pellow-Jarman, R., ... & No, K. T. (2024). Fragment molecular orbital-based variational quantum eigensolver for quantum chemistry in the age of quantum computing. Scientific Reports, 14(1), 1-13.