Collaborative Research: SI2-CHE: Development and Deployment of Chemical Software for Advanced Potential Energy Surfaces

合作研究：SI2-CHE：先进势能表面化学软件的开发和部署

• 批准号: 1265889
• 负责人: Mark Tuckerman
• 金额: $ 22.54万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2013
• 资助国家: 美国
• 起止时间: 2013-05-15 至 2016-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1265889&HistoricalAwards=false
• 关键词: Collaborative; Research; SI2; CHE; Development; Collaborative; Research; SI2; CHE; Development

An international team consisting of Teresa Head-Gordon and Martin Head-Gordon (University of California, Berkeley), Paul Nerenberg (Claremont McKenna College), David Case (Rutgers University), Jay Ponder (Washington University), Mark Tuckerman (New York University) with their UK collaborators: Lorna Smith and Neil Chue Hong (University of Edinburgh), Chris-Kriton Skylaris and Jonathan W. Essex (University of Southampton), Ilian Todorov (Daresbury Laboratory), Mario Antonioletti (EPCC) are are supported through the SI2-CHE program to develop and deploy robust and sustainable software for advanced potential energy surfaces. The greater accuracy introduced by improvements in the new generation of potential energy surfaces opens up several challenges in their manifestation as algorithms and software on current or emergent hardware platforms that in turn limits their wide adoption by the computational chemistry community. The research team is overcoming these obstacles via multiple but integrated directions: (1) to optimally implement advanced potential energy surfaces across multi-core and GPU enabled systems, (2) to develop a hierarchy of advanced polarizable models that alter the tradeoff between accuracy and computational speed,(3) to create new multiple time stepping methods; (4) to write a Quantum Mechanics/Molecular Mechanics (QM/MM ) application programing interface (API) that fully supports mutual polarization, (5) to adopt software best practices to ensure growth of a self-sustaining community and (6) to provide exemplar calculations with the new software in the several emerging application areas.Molecular simulation and quantum chemistry software is an integral part of chemistry and chemical biology, and has been broadly adopted by academic researchers and industry scientists. Next generation scientific breakthroughs that utilize chemical software will be enabled by the deployment of state of the art theoretical models and algorithms that are translated into a sustainable software framework rapidly implemented on emergent high performance computing platforms. Potential energy surfaces describe the interactions between atoms. Advanced and highly accurate potential energy surfaces encounter software-related obstacles that inhibit their application to grand challenge chemistry problems. This UK and US consortium, representing a broad cross section of the computational chemistry software community, is working to directly tackle these obstacles. This US and UK collaboration between universities and High Performance Computing centers works to endure that chemical software investments made in advanced potential energy surface models has a long term payoff in community sustainability and the training of the next generation of scientists. Outreach and training workshops are organized around the emergence of the advanced potential energy software including an introductory molecular simulation software boot camp for undergraduate students.The US based investigators are supported by the CHE and ACI divisions within NSF; the UK based investigators are supported by the EPSRC.

由Teresa Head-Gordon和Martin Head-Gordon（加利福尼亚大学，伯克利分校），Paul Nerenberg（Claremont McKenna学院），David Case（Rutgers University），Jay Ponder（华盛顿大学），Mark Tuckerman（Mark Tuckerman（Mark Tuckerman）（纽约大学）与他们的合作者：Lorna Smithnong和Neil Chue Hong，EDIN HONGIN，由纽约大学， Skylaris和Jonathan W. Essex（南安普敦大学），Ilian Todorov（Daresbury Laboratory），Mario Antonioletti（EPCC）得到了SI2-CHE计划的支持，以开发和部署强大而可持续的软件，以实现高级潜在能源表面。 新一代势能表面的改进所带来的更高准确性在当前或新兴硬件平台上作为算法和软件的表现上打开了几个挑战，进而限制了计算化学社区的广泛采用。研究团队正在通过多个但集成的方向克服这些障碍：（1）为了在多核和启用GPU的系统中最佳实施先进的势能表面，（2）开发了可更改高级极化模型的层次结构，以改变准确性和计算速度之间的权衡，（3）创建新的多个时间踩踏方法； （4）编写量子力学/分子力学（QM/mm）申请界面（API），该申请界面（API）完全支持相互的极化，（5）采用最佳实践，以确保自我维持的社区的增长，（6）在几种出现的应用领域中与新软件进行示例计算，并在几种新兴的应用领域中进行范围内的软件，并具有化学范围的化学范围，并具有化学范围的化学范围，是一种集成的化学效果，是一种集成的化学效果。学术研究人员和行业科学家。使用化学软件的下一代科学突破将通过部署最新的理论模型和算法的部署来启用，这些模型和算法被转化为在新兴高性能计算平台上迅速实施的可持续软件框架。势能表面描述了原子之间的相互作用。先进且高度准确的势能表面会遇到与软件相关的障碍，这些障碍会抑制其在挑战化学问题上的应用。这个英国和美国财团代表了计算化学软件社区的广泛横截面，正在努力直接应对这些障碍。 美国和英国在大学和高性能计算中心之间的合作旨在忍受化学软件投资在高级势能表面模型中进行的化学软件投资在社区可持续性和下一代科学家的培训方面具有长期的回报。外展和培训研讨会是围绕高级潜在能源软件的出现而组织的，包括针对本科生的入门分子模拟软件训练营。美国的研究人员得到了NSF内的CHE和ACI部门的支持； EPSRC支持英国的调查人员。