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Effects of thermal exchange-correlation functional on thermodynamic quantities of warm dense beryllium 认领 引用
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作者 Chang Gao Shen Zhang +4 位作者 Zhen-Guo Fu Haijun Huang X.T.He Weiyan Zhang Wei Kang 《Matter and Radiation at Extremes》 SCIE EI CAS CSCD 2026年第3期46-56,共11页
We report thermodynamic properties,including equation of state,principal Hugoniot,heat capacity,and Grüneisen parameter,for beryllium under density-temperature conditions of ρ=3.0-9.0 g/cm3 and T=5-10000 eV,u... We report thermodynamic properties,including equation of state,principal Hugoniot,heat capacity,and Grüneisen parameter,for beryllium under density-temperature conditions of ρ=3.0-9.0 g/cm3 and T=5-10000 eV,using an extended first-principles molecular dynamics method together with finite-temperature exchange-correlation functionals.Compared with zero-temperature exchange-correlation models,our results exhibit appreciable differences of about 3%in modeling the equation of state.Thermal excitations of K-shell electrons,delocalization of wave functions,and the merging of energy bands for beryllium along the Hugoniot curve are also presented.In addition to the application of these thermodynamic data to inertial confinement fusion and high-energy-density physics,our results may also serve as useful benchmarks for investigating thermal exchange-correlation effects on thermodynamic properties of warm dense matter,and further help to elucidate the mechanisms of inner-shell electron excitation. 展开更多
关键词 equation stateprincipal hugoniotheat principal hugoniot equation state Gr neisen parameter modeling equation statethermal excitations heat capacity thermodynamic properties thermal exchange correlation functional
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