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.

诺贝尔奖获得的密度功能理论（DFT）已被广泛用于重要应用，以更好地了解自然的物理和化学，并改善我们的日常生活。 DFT应用的示例范围从发明特定功能的材料到了解更好的产品的化学反应，再到设计药物以治愈癌症。 DFT的成功取决于材料中粒子之间如何相互作用的近似值的准确性，即所谓的交换相关（XC）自由能密度函数。到目前为止，大多数可用的XC功能都限于零温度的情况。在该研究项目中，将开发有限的XC功能，以显着提高DFT对等离子体物理和材料研究的预测能力。预计该研究项目的结果有望在各种科学领域和应用中产生显着差异以及天体物理物体，例如棕色和白色矮人。对温度，非理想和“外来”等离子体的特性的透彻理解是揭示行星和天体物理科学中许多奥秘的关键；例如，可能的H-He在土星上解散。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功能的准确性。在该项目中，将建立三步研究计划，以开发准确的有限温度混合XC功能：（i）评估可用的热自由能功能性能，以确定这些当前功能失败的状态条件；（ii）开发热杂交和热筛选的杂交XC功能，这些功能对应于零温度的情况下被证明是准确的能量隙；（iii）将开发的热混合XC功能应用于温暖的血浆模拟，通过实验进行基准测试，并向广泛的计算科学界提供有用的软件。特别是，PI将将所得软件包以开源释放，并将其纳入现有量子式升华和ABINIT计算软件包的标准分布中。这将允许该项目的更大增长。这一方面是高级网络基础设施办公室的软件集群特别感兴趣的，该奖项为该奖项提供了共同的资金。该奖项反映了NSF的法定任务，并被认为是通过基金会的知识分子优点和更广泛的影响评估标准来通过评估来获得支持的。

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）

Status of free-energy representations for the homogeneous electron gas

DOI：
10.1103/physrevb.99.195134
发表时间：
2019-05
期刊：
Physical Review B
影响因子：
3.7
作者：
V. Karasiev;S. Trickey;J. Dufty
通讯作者：
V. Karasiev;S. Trickey;J. Dufty

Fully consistent density functional theory determination of the insulator-metal transition boundary in warm dense hydrogen

DOI：
10.1103/physrevresearch.2.032065
发表时间：
2020-02
期刊：
arXiv: Materials Science
影响因子：
0
作者：
J. Hinz;V. Karasiev;Suxing Hu;M. Zaghoo;D. Mejía-Rodríguez;S. Trickey;L. Calderin
通讯作者：
J. Hinz;V. Karasiev;Suxing Hu;M. Zaghoo;D. Mejía-Rodríguez;S. Trickey;L. Calderin

Meta-GGA exchange-correlation free energy density functional to increase the accuracy of warm dense matter simulations