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

这个小型企业创新研究(SBIR)第一阶段项目的更广泛影响将是能够在经典计算机上高效地模拟在量子计算硬件上进行的模拟。拟议的仿真器技术预计将解决比目前使用经典计算硬件可能的问题大一个数量级的问题。该仿真器将专门用于分子和材料的电子结构计算。该项目的成功完成将使量子算法的评估和开发速度更快，从而扰乱与在制药和材料领域使用量子计算相关的研究和开发。由于人们普遍认为这些是新兴量子计算平台的有效早期应用，因此迫切需要创建专门为此类模拟量身定做的用户和开发人员友好的软件堆栈。这个小型企业创新研究(SBIR)第一阶段项目将支持基于费米波函数的所谓矩阵-积-态(MPS)表示的量子模拟器的开发。这一创新的结果是，建议的模拟器将专门为费米子设计，因此可以利用这些系统固有的物理对称性。第一原理MPS波函数ansatz是在过去二十年中在从头算密度矩阵重整化群(DMRG)的背景下在量子化学界中开发的，并且将被推广以使得与用于标准量子仿真器的相同的API将暴露给用户。拟议的新软件预计将允许在商用经典计算硬件上模拟涉及100个自旋轨道/50个电子或更多的量子模拟，这比目前可能的数量大一个数量级。在这个SBIR第一阶段项目中，将完成一个Python原型和相关的命令行工具，以展示技术和商业可行性。该奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

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.