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

Zhang, Hengyu; Zhang, Shen; Kang, Dongdong; Dai, Jiayu; Bönitz, M.

doi:10.1103/physreve.103.013210

Cited by 12 publications

(10 citation statements)

References 80 publications

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“…Thus, this transient state could exist in a time scale longer than the time scale of the pulse and shorter than the time scale of Auger decay. With the excitation of valence electrons in the inner shell, the reduced screening of core electrons [52] results in localization of the valence band. The DOS of electrons in such nonequilibrium transient states is plotted in Figures 1A,B, and we see similar change of the DOS as in [52], which shows small change for Al but considerable localization of valence bands for Cu.…”

Section: Electronic Structurementioning

confidence: 99%

“…With the excitation of valence electrons in the inner shell, the reduced screening of core electrons [52] results in localization of the valence band. The DOS of electrons in such nonequilibrium transient states is plotted in Figures 1A,B, and we see similar change of the DOS as in [52], which shows small change for Al but considerable localization of valence bands for Cu. This is mainly due to the semilocal d band in Cu.…”

Section: Electronic Structurementioning

confidence: 99%

“…The black curves show the calculated DOS without a hole, the red and blue ones, respectively, represent the DOS with a hole and two holes of every atom in the system. Due to the deeper Coulomb potential which the remaining electrons feel [52], it is clear that these atomlike features shift toward lower energy. The rise of chemical potential is also observed when the excited electrons are increased.…”

Section: Electronic Structurementioning

confidence: 99%

“…For example, even the expensive time-depedent density functional theory (TDDFT) calculation cannot include the Auger process. As a small step forward, the variation of occupation number of excited electrons is a good candidate to study the nonequilibrium states within the framework of finite-temperature density functional theory (FTDFT) with less computational cost and has been successfully applied in studying 2D material as well as WDM [51,52].…”

Section: Introductionmentioning

confidence: 99%

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Effect of Nonequilibrium Transient Electronic Structures on Lattice Stability in Metals: Density Functional Theory Calculations

Zhang

Zeng

et al. 2022

Front. Phys.

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The electronic structures of metals undergo transient nonequilibrium states during the photoexcitation process caused by isochoric heating of X-ray free-electron laser, and their lattice stability is, thus, significantly affected. By going beyond frozen core approximation, we manually introduced nonequilibrium electron distribution function in finite-temperature density functional theory with the framework of Kohn–Sham–Mermin to investigate such transient states, and their effect on lattice stability in metals is demonstrated by phonon dispersion calculated using the finite displacement method. We found that the perfect lattice of a metal collapses due to the exotic electronic structure of nonequilibrium transient state created by isochoric heating of X-ray free-electron laser. Further increase of the number of holes created in the sample (i.e., an increase of laser fluence) still results in lattice instability for aluminum, while for copper, it results in phonon hardening. The potential energy surface is calculated for the extreme case of both Al and Cu with exactly one hole created in its inner shell for each one of the atoms. A double-well structure is clearly observed for Al, while the potential energy surface becomes steeper for Cu.

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Section: Electronic Structurementioning

confidence: 99%

Section: Electronic Structurementioning

confidence: 99%

Section: Electronic Structurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Effect of Nonequilibrium Transient Electronic Structures on Lattice Stability in Metals: Density Functional Theory Calculations

Zhang

Zeng

et al. 2022

Front. Phys.

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“…Excited electronic states of molecules and solid-state systems play a crucial role in determining their chemical properties, including their response to irradition by light [1][2][3][4][5][6][7][8] and their behavior at finite temperature. 9,10 But calculating excited-state properties from first principles often proves challenging, particularly for systems of strongly correlated electrons. Rigorous full configuration interaction (FCI) calculations for such systems require the treatment of a number of electronic configurations that scales combinatorially with the number of electrons and the number of orbitals they may occupy, [11][12][13] which has prevented their application to all but the smallest chemical systems.…”

mentioning

confidence: 99%

Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification

Greene¹,

Webber²,

Smith³

et al. 2022

Preprint

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Shock physics in warm dense matter: A quantum hydrodynamics perspective

Graziani

Moldabekov

Olson

et al. 2022

Contributions to Plasma Physics

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Warm dense matter (WDM), an exotic, highly compressed state of matter between solid and plasma phases, is of high current interest, in particular for astrophysics and inertial confinement fusion. For the latter, in particular the propagation of compression shocks is crucial. The main unknown in the shock propagation in WDM is the behaviour of the electrons since they are governed by correlations, quantum and spin effects that need to be accounted for simultaneously. Here we describe the shock dynamics of the warm dense electron gas using a quantum hydrodynamic model. From the numerical hydrodynamic simulations, we observe that the quantum Bohm pressure induces shear force that weakens the formation and strength of the shock. In addition, the Bohm pressure induces an electron density response that takes the form of oscillations. This is confirmed by the theoretical analysis of the early stage of the shock formation. Our theoretical and numerical analyses allow us to identify characteristic dimensionless shock propagation parameters at which the effect of the Bohm force is important.

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

Cited by 12 publications

References 80 publications

Effect of Nonequilibrium Transient Electronic Structures on Lattice Stability in Metals: Density Functional Theory Calculations

Effect of Nonequilibrium Transient Electronic Structures on Lattice Stability in Metals: Density Functional Theory Calculations

Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification

Shock physics in warm dense matter: A quantum hydrodynamics perspective

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