The exchange-correlation of electrons, as a fundamental effect in quantum mechanics, plays an important role in the collective motions of electrons in warm dense matter. We derive the quantum kinetic equations based on the time-dependent Kohn-Sham equation. By using a temperature-dependent functional for the exchange correlation, the excitations of electrostatic waves are analyzed under the adiabatic local density approximation (ALDA). We find that the influences of the exchange-correlation effect on the group velocity of electrostatic waves can be as high as 10% when both the density and temperature are low. Moreover, we also compare the results obtained by using ALDA-based kinetic theory, exchange kinetic theory, and quantum hydrodynamics, and discuss the differences among them.
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http://dx.doi.org/10.1103/PhysRevE.105.045206 | DOI Listing |
J Chem Phys
January 2025
Moscow Center for Advanced Studies, Moscow, Russia.
The properties of the hydrogen fluid at high pressures are still of interest to the scientific community. The experimentally unreachable dynamical properties could provide new insights into this field. In 2020 [Cheng et al.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
Exact exchange contributions included in density functional theory calculations have rendered excellent electronic structure results on both cold and extremely hot matter. In this work, we develop a mixed deterministic-stochastic resolution-of-the-identity compressed exchange (mRICE) method for efficient calculation of exact and hybrid electron exchange, suitable for applications alongside mixed stochastic-deterministic density functional theory. mRICE offers accurate calculations of the electronic structure at a largely reduced computation time compared to other compression algorithms, such as Lin's adaptive compressed exchange, for the warm dense matter.
View Article and Find Full Text PDFPhys Rev E
November 2024
Department of Physics, University of Oxford, Oxford OX1 3PU, United Kingdom.
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the electron dynamics during ion evolution. First, a semiclassical method is discussed, which is corrected based on known quantum constraints, and second, a direct computation of the density response function within the molecular dynamics. The wave-packet models are compared to PIMC and DFT-MD for the static and low-frequency behavior.
View Article and Find Full Text PDFRev Sci Instrum
October 2024
CEA, DAM, DIF, F-91297 Arpajon, France.
A pulsed power facility has been designed for studying the warm dense matter regime. It is based on the pulsed Joule heating technique, originally proposed by Korobenko and Rakhel [Int. J.
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