Developing Thermal Hybrid Exchange-Correlation Functionals for Accurate Prediction of Transport and Optical Properties of Warm Dense Plasmas

开发热混合交换相关函数以准确预测热致密等离子体的输运和光学特性

基本信息

批准号：
1802964
负责人：
Valentin Karasev
金额：
$ 40万
依托单位：
University of Rochester
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2018
资助国家：
美国
起止时间：
2018-09-01 至 2022-08-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1802964&HistoricalAwards=false
关键词：
Developing Thermal Hybrid Exchange Correlation

项目摘要

The Nobel Prize-winning method of density-functional theory (DFT) has been widely used for important applications to better understand the physics and chemistry of nature, as well as to improve our daily life. Examples of DFT applications range from inventing materials of specific functions, to understanding chemical reactions for better products, to designing drugs to cure cancers. The success of DFT relies on the accuracy of the approximation of how particles in a material interact with each other, the so-called exchange-correlation (XC) free-energy density functional. So far, most of the available XC-functionals have been limited to zero-temperature cases. In this research project, finite-temperature XC-functionals will be developed to significantly improve the predictive capability of DFT for plasma-physics and materials studies. The outcome of this research project is expected to make a significant difference in a variety of scientific fields and applications such as planetary science, astrophysics, fusion-energy and national defense applications, as well as to make a positive impact on the society through delivering tools for discovering better materials and designing efficient drugs.Matter at warm dense conditions exists vastly in the universe -- from shocks and inertial confinement fusion implosions created in laboratories to planetary cores and astrophysical objects such as brown and white dwarfs. Thorough understanding of the properties of warm-dense matter, non-ideal and "exotic" plasmas hold the key to unravel many mysteries in planetary and astrophysical sciences; for example, the possible H-He demixing on Saturn. Reliably predicting the transport and optical properties of matter at such extreme conditions heavily depends on the accuracy of XC functionals required by the DFT method. In this project, a three-step research program will be established to develop accurate finite-temperature hybrid XC-functionals by: (i) Assessing the available thermal free-energy functional performance to identify the state conditions wherein those current functionals fail; (ii) Developing thermal-hybrid and thermal-screened hybrid XC functionals that correspond to those proven to be accurate for the energy gap in the zero-temperature case; and (iii) Applying the developed thermal hybrid XC-functionals to warm-dense-plasma simulations to benchmark with experiments and deliver a useful software to the broad computational science community. In particular, the PIs will release the resulting software package as open source and incorporate it into the standard distribution for the existing Quantum-Espresso and ABINIT computational packages. This will allow a wider growth of the project. This aspect is of special interest to the software cluster in the Office of Advanced Cyberinfrastructure, which has provided co-funding for this award.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

获得诺贝尔奖的密度泛函理论（DFT）方法已被广泛应用于重要应用，以更好地理解自然的物理和化学，以及改善我们的日常生活。 DFT 应用的例子包括发明特定功能的材料、了解化学反应以获得更好的产品、设计治疗癌症的药物。 DFT 的成功依赖于材料中粒子如何相互作用的近似精度，即所谓的交换相关 (XC) 自由能密度泛函。到目前为止，大多数可用的 XC 泛函仅限于零温度情况。在该研究项目中，将开发有限温度 XC 泛函，以显着提高等离子体物理和材料研究中 DFT 的预测能力。该研究项目的成果预计将在行星科学、天体物理学、聚变能源和国防应用等各种科学领域和应用中产生重大影响，并通过提供工具对社会产生积极影响宇宙中广泛存在着温暖致密条件下的物质——从实验室中产生的冲击和惯性约束聚变内爆，到行星核心和褐矮星、白矮星等天体物理物体。彻底了解热致密物质、非理想和“奇异”等离子体的特性是解开行星和天体物理科学中许多谜团的关键；例如，土星上可能发生的氢氦分层。在这种极端条件下可靠地预测物质的传输和光学特性在很大程度上取决于 DFT 方法所需的 XC 泛函的准确性。在该项目中，将建立一个三步研究计划，通过以下方式开发精确的有限温度混合 XC 泛函： (i) 评估可用的热自由能泛函性能，以确定这些当前泛函失效的状态条件； (ii) 开发热混合和热筛选混合 XC 泛函，这些泛函对应于那些被证明对于零温情况下能隙准确的泛函； (iii) 将开发的热混合 XC 泛函应用于热致密等离子体模拟，以对实验进行基准测试，并向广泛的计算科学界提供有用的软件。特别是，PI 将以开源方式发布最终的软件包，并将其纳入现有 Quantum-Espresso 和 ABINIT 计算包的标准发行版中。这将使该项目获得更广泛的发展。高级网络基础设施办公室的软件集群对这一点特别感兴趣，该办公室为该奖项提供了共同资助。该奖项反映了 NSF 的法定使命，并通过使用基金会的智力优势和更广泛的影响进行评估，被认为值得支持审查标准。