SBIR Phase II: A Fast Hybrid Fourier/Real Space Algorithm for Coulomb Energies

SBIR 第二阶段：库仑能量的快速混合傅里叶/实空间算法

• 批准号: 9531459
• 负责人: Jing Kong
• 金额: $ 28.31万
• 依托单位: Q-Chem, Inc.
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1996
• 资助国家: 美国
• 起止时间: 1996-09-15 至 1998-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9531459&HistoricalAwards=false
• 关键词: SBIR; Phase; II; Fast; Hybrid

*** 95-31459 Johnson This Small Business Innovation Research Phase II project will continue the development of an innovative alternate approach to the evaluation of the Coulomb interactions in large molecules. Recently there has been a rapidly growing interest in Density Functional Theory (DFT) as a general procedure for predicting physical properties of molecules, which is relatively inexpensive compared to traditional correlated methods. For the largest molecular systems whose study is feasible by the current DFT programs (several hundred atoms), the treatment of the Coulomb interactions, with its quadratic cost in system size, is computationally dominant. In order to be able to perform calculations on truly large molecules, a reduction in the scaling of the Coulomb contribution is required. The Phase I research established the feasibility of a breakthrough hybrid Fourier/real space method, the KWIK algorithm, which solves the Coulomb problem in only linear work in system size. The experience gained in Phase I with the one-dimensional version of KWIK will be used to develop the extensions that are required to handle two- and three-dimensional systems and to treat the continuous distributions in electronic structure calculations. The Phase I research effort has revealed not only that it is technically feasible to implement the KWIK algorithm, but also that the kernel of a KWIK program module is simple and tunable. It was also shown that the structure of KWIK is quite amenable to simultaneous vectorization and parallelization - ingredients that are both critical to achieving near-peak performance on many modern computing platforms. During Phase II, the Phase I results will be refined and attached to the Q-Chem quantum chemistry program, and the implementation will be extended to parallel platforms. It is therefore anticipated that a highly efficient parallel program for the study of molecules of unprecedented size will result from this work. This research will allow highly accurate d ensity functional calculations to be carried out on much larger molecular systems than is possible with current techniques and programs. This will be of considerable value in computational quantum chemistry and physics researchers at universities as well as industrial and govemment facilities. ***

约翰逊，95-31459 这个小企业创新研究第二阶段项目将继续开发一种创新的替代方法来评估大分子中的库仑相互作用。 近年来，密度泛函理论（DFT）作为预测分子物理性质的通用方法受到了越来越多的关注，与传统的相关方法相比，它相对便宜。对于最大的分子系统，其研究是可行的，目前的DFT程序（几百个原子），库仑相互作用的治疗，其二次成本的系统大小，是计算占主导地位。为了能够对真正的大分子进行计算，需要减少库仑贡献的比例。 第一阶段的研究建立了一个突破性的混合傅立叶/真实的空间方法的可行性，KWIK算法，它解决了库仑问题，在系统大小的线性工作。在第一阶段获得的经验与一维版本的KWIK将被用来开发扩展，需要处理二维和三维系统，并处理连续分布的电子结构计算。第一阶段的研究工作表明，它不仅是技术上可行的，以实现KWIK算法，而且KWIK程序模块的内核是简单和可调的。它还表明，KWIK的结构是非常适合同时矢量化和并行化-成分都是至关重要的，以实现近峰值性能在许多现代计算平台。在第二阶段，第一阶段的结果将被细化并附加到Q-Chem量子化学程序中，并将实施扩展到并行平台。因此，预计这项工作将产生一个高效的并行程序，用于研究前所未有的大小的分子。 这项研究将允许在比现有技术和程序更大的分子系统上进行高度精确的密度泛函计算。这对大学的计算量子化学和物理研究人员以及工业和政府设施具有相当大的价值。 ***