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

I-Corps项目的更广泛影响/商业潜力是通过模拟改善能源存储、电池技术、量子计算、内存存储和制药以及军事防御等行业的设计和流程。用计算机软件模拟化学过程对于从能源储存到制药等行业的改进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尤其有利。在高度精确的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的模拟来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从能源储存到制药等行业的改进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），高度精确的模拟在状态预测方面受到了独特的限制。创新的核心没有假设历史上必要的BOA，而是通过使用显式相关的高斯函数和著名的瑞利-里兹变分定理来描述化学现象，利用全粒子相关性的有效性和预测能力。提出的技术利用专门的基函数，包括非零角动量状态函数，通过使用球面谐波，包括复杂参数。提出的QLEAN™（量子学习电子和原子核）模拟方法提供了一种缩放解决方案，它独特地将指数增长率对相同粒子数量(n)的依赖（也称为因子依赖）降低到n平方的因子，使基于量子的模拟成为可能。I-Corps计划将使该团队能够发现市场对该模拟计划的兴趣。该奖项反映了美国国家科学基金会的法定使命，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 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.