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在量子计算硬件上进行模拟的经典计算机上进行有效仿真。所提出的仿真器技术预计将解决的问题的数量级大于目前使用经典的计算硬件。该仿真器将专门设计用于分子和材料的电子结构计算。该项目的成功完成将通过更快地评估和开发量子算法来破坏与量子计算在制药和材料领域的使用相关的研究和开发。由于人们普遍认为这些是新兴量子计算平台的有影响力的早期应用，因此迫切需要创建一个专门为此类模拟量身定制的用户和开发人员友好的软件堆栈。这个小企业创新研究（SBIR）第一阶段项目将支持基于费米子波函数的所谓矩阵乘积态（MPS）表示的量子模拟器的开发。创新的结果，从一个事实，即拟议的仿真器将专门为费米子设计，因此可以利用这些系统中固有的物理对称性。第一性原理MPS波函数分析器在量子化学界在过去二十年中在从头算密度矩阵重整化群（DMRG）的背景下开发，并将被推广，以便与标准量子仿真器相同的API将暴露给用户。预计拟议的新软件将允许在商品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，这比目前可能的要大一个数量级。在SBIR第一阶段项目中，将完成Python原型和相关的命令行工具，以证明技术和商业可行性。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值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.