Faster quantum chemistry calculations with dual basis sets

描述（由申请人提供）：电子结构方法允许根据量子力学的第一原理对生物分子系统进行计算建模，而无需任何实验输入或模拟。这种预测能力的计算成本很高，这限制了它们在简单经验方法失败的关键问题类别中的使用，例如在反应中建立和破坏化学键，或提供第一原理输入来校准经验力场。这一建议的目的是显着提高性能的最广泛使用的电子结构方法，如二阶微扰理论，密度泛函理论，新的杂交的两个，和一些更先进的相关方法。机会是获得5和10或更多之间的加速比，通过开发双基近似，一个有前途的微扰方法，其可行性建立在初步研究。它的能力将得到充分发展，以便除了能源本身之外，还能进行部队评估。其他补充算法，加速大分子的大基础计算也将制定和实施。该项目旨在提高最广泛使用的量子化学模型，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，广泛应用于生物研究/开发和药物发现。这一改进将大大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.