Frontiers of Quantum Chemistry by Marek J. Wójcik Hiroshi Nakatsuji Bernard Kirtman & Yukihiro Ozaki

Author:Marek J. Wójcik, Hiroshi Nakatsuji, Bernard Kirtman & Yukihiro Ozaki
Language: eng
Format: epub
Publisher: Springer Singapore, Singapore

(11.17)

where the MKS free energy is

(11.18)

and is the MKS entropy.

Exchange-Correlation Free Energy: Compared to ground-state DFT, relatively few approximations have been developed for . In active use are two approximations: thermal LDA (thLDA) and the Zero-Temperature Approximation (ZTA). The former uses the temperature-dependent XC free energy of the uniform gas instead of its ground-state analog in Eq. (11.7). The ZTA means simply using any ground-state XC functional instead of a temperature-dependent one. We denote use of the exact ground-state XC functional as exact ZTA (EZTA).

Fig. 11.3Effects of temperature on the difference in on-site occupations as a function of on-site potential difference for and 5 in the asymmetric Hubbard dimer (see Sect. 11.3.2) with and without temperature. Increasing temperature pushes the electrons toward opposite sites and lowers while increasing pushes electrons to the same site and raises

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