Enabling next generation quantum chemistry

这项提案涉及需要在电子结构的第一性原理计算方面取得进展，以便有可能在几个化学重大挑战上取得进展。目前，有些问题是完全无法解决的，包括：利用最好的电波函数方法产生生物分子的第一原理力场。整个1000个原子的金属纳米粒子表面的催化作用超越了含时密度泛函理论的生物光活性。溶剂化体系和溶液中化学反应的预测光谱学。传统上，量子化学代码极其复杂，开发和随后的维护需要许多工年。多年来，这些软件系统一直是以特别的方式开发的，受快速表达新科学的需求的驱动，并且通常没有为单一的优化实现抽象关键的通用组件。不幸的是，这为取得进展设置了障碍。当数据和任务管理不抽象时，新的HPC系统很难开发。目前的代码复杂性阻碍了新理论和新算法的实施。此外，不同代码的多个输出模型阻碍了后处理和预处理；单一商定的可扩展模型会更好。这项提案是为了申请初步旅行资金，以保持和加强英国和美国研究人员之间的联系，这是在6月13-15日在牛津举行的EPSRC-NSF联合研讨会上建立的。

This proposal addresses the need for advances to be made in the first-principles computation of electronic structure in order for progress to be possible on several of the chemical grand challenges. At present, some problems are completely inaccessible; these include:. First-principles force field generation for biomolecules using the best electronic wavefunction methodology.. Catalysis on the surface of entire 1000-atom metallic nanoparticles photoactive biology beyond time-dependent density functional theory.. Predictive spectroscopy of solvated systems and chemical reactions in solution.Traditionally, quantum chemistry codes are extremely complex, and require many man-years for development and subsequent maintenance. Over the years, these software systems have been developed in an ad-hoc way, driven by the need to express new science quickly, and often without abstraction of key generic components for single optimal implementation. Unfortunately, this presents barriers for progress. New HPC systems are difficult to exploit when data and task management are not abstracted. Implementation of new theories and new algorithms is held back by present code complexity. Furthermore, the multiple output models of different codes hinder post- and pre-processing; a single agreed extensible model would be better.This proposal is an application for preliminary travel funding in order to maintain and strengthen the links between the UK and US researchers for this project that were established in the joint EPSRC-NSF workshop that was held in June 13-15 in Oxford.