I-Corps: Highly-Accurate Chemical Simulations for the Energy Storage Industry

这个i-Corps项目的更广泛的影响/商业潜力是通过模拟改进能量存储、电池技术、量子计算、内存存储和制药以及军事国防等行业的设计和工艺。用计算机软件模拟化学过程对于改进从能源储存到制药等行业的设计和工艺至关重要。对物质状态的准确验证、改进和预测对于改进新材料和可再生材料的设计和制造特别有利。在高精度模拟中使用量子信息将颠覆这些行业，并成为化学计算软件的新标准。这个i-Corps项目旨在通过高精度模拟解决遥不可及的能源和化学问题。用计算机软件模拟化学过程对于改进从能源储存到制药等行业的设计和工艺至关重要。由于20世纪20年代广泛采用和使用的Born-Oppenheimer近似(BOA)，高精度的模拟在状态预测方面受到了唯一的限制。这项创新的核心没有假设历史上必要的BOA，而是通过使用显式关联的高斯函数和著名的Rayleigh-Ritz变分定理来描述化学现象，从而利用全粒子关联的有效性和预测能力。所提出的技术通过使用球谐函数(包括复参数)来利用包括非零角动量状态函数的专用基函数。提出的量子™(量子学习电子和原子核)模拟方法提供了一种标度解，它独特地将指数增长率对相同粒子数量(N)的依赖(也称为阶乘依赖)降低到n平方的因子，使得基于量子的模拟成为可能。I-Corps计划将使团队能够发现市场对该模拟计划的兴趣。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 impacts/commercial potential of this I-Corps project is to improve design and processes in industries such as energy storage, battery technology, quantum computing, memory storage, and pharmaceuticals, as well as military defense, through simulation. Simulating chemical processes with computer software is vital for improved designs and processes in industries ranging from energy storage to pharmaceuticals. The accurate verification, refinement, and prediction of states of matter is particularly advantageous for improving the design and manufacturing of new and renewable materials. Using quantum information in highly accurate simulations will disrupt these industries and become the new standard in chemical computational software.This I-Corps project aims to solve out-of-reach energy and chemistry problems with highly-accurate simulations. Simulating chemical processes with computer software is vital for improved designs and processes in industries ranging from energy storage to pharmaceuticals. Highly-accurate simulations have been uniquely limited in the prediction of states due to the extensively adopted and utilized Born-Oppenheimer approximation (BOA) of the 1920s. The core of the innovation does not assume the historically necessary BOA and exploits the effectiveness and predictive power of all-particle correlation by using explicitly correlated Gaussian functions in conjunction with the well-known Rayleigh-Ritz variational theorem to describe chemical phenomena. The proposed technology leverages specialized basis functions that include non-zero angular momentum state functions through the use of spherical harmonics, including complex parameters. The proposed QLEAN™ (Quantum Learned Electrons and Nuclei) simulation method provides a scaling solution that uniquely reduces the exponential growth rate dependence on the number (n) of identical particles, also known as the factorial dependence, to a factor of n-squared, making quantum based simulations possible. The I-Corps program will enable the team to discover the market interest in this simulations program.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.