Development of wide-ranging functionality in ONETEP
ONETEP 中广泛功能的开发
基本信息
- 批准号:EP/G055882/1
- 负责人:
- 金额:$ 39.44万
- 依托单位:
- 依托单位国家:英国
- 项目类别:Research Grant
- 财政年份:2009
- 资助国家:英国
- 起止时间:2009 至 无数据
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Quantum mechanics has had a profound and pervasive influence on science and technology. Phenomena that are intrinsically quantum mechanical, such as magnetism, electron transport in semiconductors, and the effect of impurity atoms in materials, lie at the heart of almost every branch of industry. Quantum mechanical calculations of properties and processes from ``first-principles'' are capable of making accurate quantitative predictions but require solving the Schrdinger equation which is extremely difficult and can only be done using powerful computers. In contrast, empirical modelling approaches are relatively cheap but lack the predictive power of first-principles methods (which are parameter-free and take as input only the atomic numbers of the constituent atoms). The predictive capability is essential, in order to make rapid progress on new and challenging problems where there is insufficient experimental data and to also generate useful empirical approaches or even to check their reliability when these exist. Within the class of first-principles methods, one approach that has been outstandingly successful is the Density Functional Theory (DFT) as it combines high accuracy with moderate computational cost. Nevertheless, the computational effort of performing calculations with conventional DFT approaches increases as the cube of the number of atoms, making them unable to tackle problems with more than a few hundred atoms even on modern supercomputers. Since the pioneering work of the Nobel laureate Walter Kohn, it has been known that it is possible to reformulate DFT so that it scales linearly, which would in principle allow calculations with many thousands or even millions of atoms. The practical realisation of this however, in a method which is as robust and accurate as conventional cubic-scaling DFT approaches has been extremely difficult. The ONETEP approach developed over many years by the applicants of this proposal has achieved just that. ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, only a small core of functionality is currently available in ONETEP which prevents its wide application. In this collaborative project between three Universities, the original developers of ONETEP will lead an ambitious workplan whereby the functionality of the code will be rapidly and significantly enriched. The code development ethic of ONETEP, namely that software is robust, user-friendly, modular, portable and highly efficient on current and future HPC technologies will be of fundamental importance and will be further strengthened by rigorous cross-checking between the three institutions of this proposal. The developments are also challenging from a theoretical point of view as they need to be within the linear-scaling framework of ONETEP, using its highly non-trivial formulation of DFT in terms of in situ optimised localised functions. The program of work provides much added value as the few fundamental enabling technologies that will be developed in its first stages will then underpin many of the functional capabilities that will follow. The result will be a tool capable of a whole new level of materials simulation at the nanoscale with unprecedented accuracy. It will find immediate application in simulations in molecular biology, nanostructures and materials, which underpin solutions in urgent current problems such as energy, environment and health. Through the increasing number of commercial and academic users and developers of ONETEP, the worldwide dissemination and wide use of this novel tool will be rapid; finally the expanding ONETEP Developers' Group will coordinate the best strategies for the future maintenance and development of the software.
量子力学对科学技术产生了深远而广泛的影响。本质上属于量子力学的现象,如磁性、半导体中的电子输运以及材料中杂质原子的效应,几乎是工业每一个分支的核心。从“第一性原理”对性质和过程的量子力学计算能够做出精确的定量预测,但需要求解薛定谔方程,这是非常困难的,只能使用强大的计算机来完成。相比之下,经验建模方法相对便宜,但缺乏第一原理方法的预测能力(无参数,仅以组成原子的原子序数作为输入)。预测能力是必不可少的,以便在实验数据不足的新的和具有挑战性的问题上取得快速进展,并产生有用的经验方法,甚至在这些方法存在时检查其可靠性。在第一原理方法中,一种非常成功的方法是密度泛函理论(DFT),因为它结合了高精度和适度的计算成本。然而,使用传统DFT方法进行计算的计算工作量随着原子数量的立方而增加,使得它们即使在现代超级计算机上也无法处理超过几百个原子的问题。自从诺贝尔奖获得者沃尔特·科恩(Walter Kohn)的开创性工作以来,人们已经知道可以重新制定DFT,使其线性缩放,这在原则上允许计算数千甚至数百万个原子。然而,用一种与传统的立方缩放DFT方法一样鲁棒和准确的方法来实际实现这一点是极其困难的。该提案的申请者多年来开发的ONETEP方法正是实现了这一点。ONETEP处于第一原理计算发展的最前沿。然而,虽然执行精确的第一原理计算与线性缩放成本的基本困难已经得到解决,只有一个小的核心功能,目前可在ONETEP这阻止其广泛应用。在三所大学之间的这个合作项目中,ONETEP的原始开发人员将领导一个雄心勃勃的工作计划,从而使代码的功能迅速而显着地丰富。ONETEP的代码开发伦理,即软件是强大的,用户友好的,模块化的,便携式的,高效的当前和未来的HPC技术将具有根本的重要性,并将通过本提案的三个机构之间的严格交叉检查进一步加强。从理论的角度来看,这些发展也是具有挑战性的,因为它们需要在ONETEP的线性尺度框架内,使用其在原位优化的局部化函数方面的DFT的高度非平凡的配方。该工作计划提供了许多附加值,因为在其第一阶段将开发的少数基本使能技术将支持随后的许多功能能力。其结果将是一种能够以前所未有的精度在纳米级上进行全新水平的材料模拟的工具。它将立即应用于分子生物学,纳米结构和材料的模拟,这些模拟为当前紧迫的问题(如能源,环境和健康)提供解决方案。随着ONETEP的商业和学术用户以及开发人员的数量不断增加,这一新工具将迅速在全世界传播和广泛使用;最后,不断扩大的ONETEP开发人员小组将协调软件未来维护和开发的最佳战略。
项目成果
期刊论文数量(9)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Linear-scaling density-functional simulations of charged point defects in Al2O3 using hierarchical sparse matrix algebra.
使用分层稀疏矩阵代数对 Al2O3 中的带电点缺陷进行线性缩放密度泛函模拟。
- DOI:10.1063/1.3492379
- 发表时间:2010
- 期刊:
- 影响因子:0
- 作者:Hine ND
- 通讯作者:Hine ND
Calculating dispersion interactions using maximally-localized Wannier functions
使用最大局域 Wannier 函数计算色散相互作用
- DOI:10.48550/arxiv.1206.2166
- 发表时间:2012
- 期刊:
- 影响因子:0
- 作者:Andrinopoulos L
- 通讯作者:Andrinopoulos L
Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
具有局域轨道的线性标度密度泛函理论中的精确离子力和几何优化
- DOI:10.48550/arxiv.1103.5869
- 发表时间:2011
- 期刊:
- 影响因子:0
- 作者:Hine N
- 通讯作者:Hine N
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
- DOI:10.1209/0295-5075/95/43001
- 发表时间:2011-08-01
- 期刊:
- 影响因子:1.8
- 作者:Dziedzic, J.;Helal, H. H.;Payne, M. C.
- 通讯作者:Payne, M. C.
Electrostatic Interactions in Finite Systems treated with Periodic Boundary Conditions: Application to Linear-Scaling Density Functional Theory
用周期性边界条件处理的有限系统中的静电相互作用:在线性尺度密度泛函理论中的应用
- DOI:10.48550/arxiv.1109.1970
- 发表时间:2011
- 期刊:
- 影响因子:0
- 作者:Hine N
- 通讯作者:Hine N
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Chris-Kriton Skylaris其他文献
Application of Large-Scale First Principles Quantum Mechanical Calculations With the ONETEP Program To Biophysical Problems
- DOI:
10.1016/j.bpj.2009.12.064 - 发表时间:
2010-01-01 - 期刊:
- 影响因子:
- 作者:
Chris-Kriton Skylaris;Daniel J. Cole;Stephen J. Fox;Eeson Rajendra;Mike C. Payne;Ashok R. Venkitaraman - 通讯作者:
Ashok R. Venkitaraman
Chris-Kriton Skylaris的其他文献
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{{ truncateString('Chris-Kriton Skylaris', 18)}}的其他基金
The UK Car-Parrinello HEC Consortium
英国汽车-Parrinello HEC 联盟
- 批准号:
EP/X035956/1 - 财政年份:2023
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Supporting research communities with large-scale DFT in the next decade and beyond
在未来十年及以后通过大规模 DFT 支持研究社区
- 批准号:
EP/W029510/1 - 财政年份:2022
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Support for the UKCP consortium
支持 UKCP 联盟
- 批准号:
EP/P022030/1 - 财政年份:2017
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Support for the UKCP consortium
支持 UKCP 联盟
- 批准号:
EP/K013556/1 - 财政年份:2013
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Sustainable domain-specific software generation tools for extremely parallel particle-based simulations
可持续的特定领域软件生成工具,用于极其并行的基于粒子的模拟
- 批准号:
EP/I006613/1 - 财政年份:2010
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Support for the UK Car-Parrinello Consortium
支持英国汽车-Parrinello 联盟
- 批准号:
EP/F038038/1 - 财政年份:2008
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
Towards protein simulation from first-principles quantum mechanical calculations
从第一原理量子力学计算走向蛋白质模拟
- 批准号:
G0502205/1 - 财政年份:2006
- 资助金额:
$ 39.44万 - 项目类别:
Research Grant
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