Faster quantum chemistry calculations with dual basis sets

描述(由申请人提供)：电子结构方法允许从量子力学的基本原理对生物分子系统进行计算建模，而不需要任何实验输入或经验主义。这种预测能力是以高昂的计算成本为代价的，这将它们的使用限制在更简单的经验方法失败的关键类别的问题上，例如在反应中形成和断裂化学键，或者提供第一原理输入来校准经验力场。这一建议旨在显著提高最广泛使用的电子结构方法的性能，如二阶微扰理论、密度泛函理论、两者的新型杂化方法，以及一些更先进的关联方法。有机会通过开发对偶基近似获得5到10或更多的加速比，这是一种很有前途的微扰方法，其可行性在初步研究中得到了确立。它的能力将得到充分发展，除了能量本身之外，还可以进行力量评估。加速大分子大基数计算的其他补充算法也将被制定和实施。本项目旨在提高目前应用最广泛的量子化学模型，即密度泛函理论和二阶微扰理论的效率。这些方法是分子建模的核心，并在生物研究/开发和药物发现中得到广泛应用。这一改进将显著提高研究人员的工作效率，扩大其应用范围。

DESCRIPTION (provided by applicant): Electronic structure methods permit the computational modeling of biomolecular systems from first principles of quantum mechanics without any experimental input or empiricism. This predictive capability comes at high computational cost, which restricts their use to key classes of problems where simpler empirical methods fail, such as making and breaking chemical bonds in reactions, or providing the first principles input to calibrate empirical force fields. This proposal aims to significantly enhance the performance of the most widely used electronic structure methods, such as second order perturbation theory, density functional theory, novel hybrids of the two, and some more advanced correlation methods. The opportunity is to gain a speedup of between 5 and 10 or more by developing dual basis approximations, a promising perturbative approach whose feasibility was established in the preliminary research. Its capabilities will be fully developed to permit force evaluation in addition to energies themselves. Other complementary algorithms that accelerate large-basis calculations on large molecules will also be formulated and implemented. This project aims to improve the efficiency of the most-widely used quantum chemistry models, namely density-functional theory and second-order perturbation theory. These methods are at the core of molecular modeling and applied widely in biological research/development and in drug discovery. The improvement will significantly increase researchers' productivity and extend its application scope.