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Current Issues in Finite- T Density-Functional Theory and Warm-Correlated Matter ?

机译:有限T密度泛函理论和热相关问题的最新问题?

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Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density matter (HEDM) may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature T e is comparable to the electron Fermi energy E F . Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Z j . Quasi-equilibria with the ion temperature T i ≠ T e are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite- T exchange-correlation (XC) functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj . Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ , directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite- T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite- T DFT, especially in the context of non-relativistic warm-dense matter and ultra-fast matter will be presented.
机译:有限温度密度泛函理论(DFT)引起了人们的广泛关注,部分原因是越来越多的能力可以创建热相关物质(WCM)的新颖状态。热密物质(WDM),超快物质(UFM),高能量密度物质(HEDM)都可以视为WCM的子类。在这些系统中发现了强大的电子-电子,离子-离子和电子-离子相关效应以及部分简并性,其中电子温度T e与电子费米能E F相当。因此,许多电子处于被部分占据的连续态。离子子系统可以是固体,液体或等离子体,具有许多被离子电荷Z j电离的状态。离子温度T i≠T e的准平衡是常见的。 WCM中的离子子系统不能再视为被动的“外部电势”,这在以固态理论或量子化学为主导的T = 0 DFT中很常见。尝试为WCM实施DFT时会出现许多基本问题。如果可以构建合适的有限T交换相关(XC)功能,则可以将Hohenberg-Kohn-Mermin理论应用于处理这些系统。它们是单体电子密度ne和单体离子密度ρj的函数。在此,j计数许多种原子核或电荷态。一种将量子电子近似但精确地映射到经典库仑气体的方法,使人们可以直接使用对分布函数根据原位计算的交换相关效应,在任何温度和任意自旋极化下完全经典地处理电子离子系统。这消除了对任何XC功能的需要。该经典映射已用于计算WDM系统的状态方程,并构造了一个有限的T XC函数,该函数与最新的量子路径积分模拟数据非常吻合。在这篇综述中,将介绍有限时DFT的当前发展和关注点,特别是在非相对论的热密物质和超快物质的背景下。

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