SBIR Phase I: Matrix product state-based fermionic quantum emulator

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The broader impact of this Small Business Innovation Research (SBIR) Phase I project will be to enable the efficient emulation on classical computers of simulations carried out on quantum computing hardware. The proposed emulator technology is expected to address problems an order of magnitude larger than is possible at present using classical computing hardware. The emulator will be specifically designed for electronic structure calculations of molecules and materials. The successful completion of this project will disrupt the research and development associated with the use of quantum computing in the pharmaceutical and materials spaces by enabling faster assessment and development of quantum algorithms. Since it is widely accepted that these are impactful early applications of emerging quantum computing platforms, there is a paramount need for creating a user- and developer-friendly software stack specifically tailored for such simulations.This Small Business Innovation Research (SBIR) Phase I project will support the development of a quantum emulator on the basis of the so-called matrix-product-state (MPS) representation of fermionic wave functions. The innovation results from the fact that the proposed emulator will be specifically designed for fermions and therefore can take advantage of the physical symmetries inherent in these systems. The first-principles MPS wavefunction ansatz has been developed in the quantum chemistry community in the context of the ab initio density matrix renormalization group (DMRG) over the past two decades, and will be generalized such that the same APIs as used for the standard quantum emulator will be exposed to users. The proposed new software is expected to allow for emulation of quantum simulations involving 100 spin orbitals/50 electrons, or more, on commodity classical computing hardware, which is an order of magnitude larger than is possible at present. In this SBIR Phase I project, a Python prototype and associated command-line tools will be completed to demonstrate the technology and commercial viability.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.