物理学进展2024，Vol.44Issue(2)：49-72,24.DOI:10.13725/j.cnki.pip.2024.02.001
温稠密物质模拟的第一性原理方法进展
Progress in First-Principles Methods for Simulation of Warm Dense Matter
摘要
Abstract
Warm Dense Matter(WDM)represents a transitional state of matter situated between condensed matter and plasma,emerging as a cutting-edge research direction within the realms of planetary physics,laboratory astrophysics,and inertial confinement fusion in the field of high-energy density physics.WDM is characterized by significant quantum effects,partial ionization,strong coupling,electron degeneracy,and thermal effects,necessitating a description based on fundamental quantum mechanical theories.In recent years,simulations and calcula-tions based on quantum mechanics'first principles have rapidly advanced,increasingly becom-ing an effective tool for a deeper understanding of WDM properties.On one hand,applying First Principles widely used in condensed matter physics and materials science to WDM poses considerable challenges,especially under extreme conditions such as broad temperature ranges and high pressures,which require continuous improvements to existing first-principle algo-rithms and software.On the other hand,the rapid development of machine learning-based molecular dynamics methods offers new tools for simulating WDM.In this review,we ini-tially revisit traditional first principles applicable to WDM simulations,including Kohn-Sham Density Functional Theory and Orbital-free Density Functional Theory.Subsequently,we introduce newly developed methods and software,such as Extended First Principles Molecular Dynamics and Stochastic Density Functional Theory,the latter of which has been implemented in the domestically developed open-source density functional theory software,Atomic-orbital Based Ab-initio Computation at UStc(ABACUS).These innovative approaches significantly boost the computational scale and efficiency of WDM studies,thereby elevating the precision of structural,dynamical,and transport coefficient calculations related to WDM.关键词
温稠密物质/第一性原理/分子动力学/机器学习/原子算筹Key words
warm dense matter/first principle/molecular dynamic/machine learning/Atomic-orbital Based Ab-initio Computation at UStc(ABACUS)分类
数理科学引用本文复制引用
张航,陈默涵..温稠密物质模拟的第一性原理方法进展[J].物理学进展,2024,44(2):49-72,24.基金项目
本文作者感谢冲击波物理与爆轰物理全国重点实验室稳定支持科研项目JCKYS2022212010、国家自然科学基金委(项目号12122401,12074007,12135002)、以及北京大学新工科交叉青年专项对本项目的支持.论文的撰写过程得到来自北京大学多位同学对文章的修改和建议,在此表示感谢. （项目号12122401,12074007,12135002）
