Electronic and optical properties of warm dense lithium: strong coupling effects

Dai, Jiayu; Cheng, Guangquan; Sun, Hailing; Kang, Dongdong

doi:10.1088/1361-6455/aa84f8

Cited by 6 publications

(3 citation statements)

References 65 publications

(90 reference statements)

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“…Finitetemperature density functional theory (FTDFT) [62][63][64] based quantum molecu lar dynamics (QMD) [65,66] or ab initio molecular dynam ics (AIMD) is thought to be a good approach for WDM if a satisfactory exchangecorrelation functional is provided. It has been extensively applied to the study of the structure and dynamical properties of matter over wide ranges of temper ature and pressure [67][68][69][70][71][72][73][74][75][76][77][78]. In QMD, ions move on the energy surface determined by DFT calculations as classical parti cles.…”

Section: Introductionmentioning

confidence: 99%

Dynamic electron–ion collisions and nuclear quantum effects in quantum simulation of warm dense matter

Kang

Dai²

2018

J. Phys.: Condens. Matter

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The structural, thermodynamic and transport properties of warm dense matter (WDM) are crucial to the fields of astrophysics and planet science, as well as inertial confinement fusion. WDM refers to the states of matter in a regime of temperature and density between cold condensed matter and hot ideal plasmas, where the density is from near-solid up to ten times solid density, and the temperature between 0.1 and 100 eV. In the WDM regime, matter exhibits moderately or strongly coupled, partially degenerate properties. Therefore, the methods used to deal with condensed matter and isolated atoms need to be properly validated for WDM. It is therefore a big challenge to understand WDM within a unified theoretical description with reliable accuracy. Here, we review the progress in the theoretical study of WDM with state-of-the-art simulations, i.e. quantum Langevin molecular dynamics and first principles path integral molecular dynamics. The related applications for WDM are also included.

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Section: Introductionmentioning

confidence: 99%

Dynamic electron–ion collisions and nuclear quantum effects in quantum simulation of warm dense matter

Kang

Dai²

2018

J. Phys.: Condens. Matter

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“…On the other hand, ab initio calculations, which are based on quantum molecular dynamics (QMD), finite-temperature density functional theory (DFT), and the Kubo-Greenwood formula, allow us to obtain transport and optical properties from first principles in the wide range of temperatures [24][25][26][27][28][29][30][31][32][33][34][35]. In such calculations, liquid metal is treated as a strongly coupled degenerate plasma.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

2022

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The dynamic electrical conductivity of dense Zr plasma near melting is calculated using ab initio molecular dynamics and the Kubo–Greenwood formula. The antisymmetrization of the electronic wave function is considered with the determinant of one-electron wave functions; exchange and correlation effects are treated via an exchange–correlation functional. Optical properties are restored using the Kramers–Kronig transformation. The influence of computational parameters and inner shell electrons on the results is thoroughly investigated. We demonstrate the convergence of our computations and analyze comparison with experimental data.

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“…Here we concentrate on a simpler and much faster approach -finite-temperature density functional theory (FTDFT). It does not rely on any fitting parameters from the experiment and has been widely used to study the properties of WDM [39][40][41]. However, FTDFT is constructed for the calculation of equilibrium states, and the presence of a hole is usually accounted for in FTDFT by a specially designed pseudopotential with the configuration of an ionized atom [42].…”

Section: Introductionmentioning

confidence: 99%

Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation

Zhang,

Kang

et al. 2020

Preprint

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We present a finite-temperature density functional theory investigation of the nonequilibrium transient electronic structure of warm dense Li, Al, Cu, and Au created by laser excitation. Photons excite electrons either from the inner shell orbitals or from the valence bands according to the photon energy, and give rise to isochoric heating of the sample. Localized states related to the 3d orbital are observed for Cu when the hole lies in the inner shell 3s orbital. The electrical conductivity for these materials at nonequilibrium states is calculated using the Kubo-Greenwood formula. The change of the electrical conductivity, compared to the equilibrium state, is different for the case of holes in inner shell orbitals or the valence band. This is attributed to the competition of two factors: the shift of the orbital energies due to reduced screening of core electrons, and the increase of chemical potential due to the excitation of electrons. The finite temperature effect of both the electrons and the ions on the electrical conductivity is discussed in detail. This work is helpful to better understand the physics of laser excitation experiments of warm dense matter.

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Electronic and optical properties of warm dense lithium: strong coupling effects

Cited by 6 publications

References 65 publications

Dynamic electron–ion collisions and nuclear quantum effects in quantum simulation of warm dense matter

Dynamic electron–ion collisions and nuclear quantum effects in quantum simulation of warm dense matter

Ab Initio Calculations of Transport and Optical Properties of Dense Zr Plasma Near Melting

Finite temperature density functional theory investigation to the nonequilibrium transient warm dense state created by laser excitation

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