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1. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory

   https://doi.org/10.1039/D0FD00102C  

   Jin, Ye ; Su, Neil Qiang ; Chen, Zehua ; Yang, Weitao ( December 2020 , Faraday Discussions)

   null (Ed.)

   A major challenge in density functional theory (DFT) is the development of density functional approximations (DFAs) to overcome errors in existing DFAs, leading to more complex functionals. For such functionals, we consider roles of the noninteracting reference systems. The electron density of the Kohn–Sham (KS) reference with a local potential has been traditionally defined as being equal to the electron density of the physical system. This key idea has been applied in two ways: the inverse calculation of such a local KS potential for the reference from a given density and the direct calculation of density and energy based on given DFAs. By construction, the inverse calculation can yield a KS reference with the density equal to the input density of the physical system. In application of DFT, however, it is the direct calculation of density and energy from a DFA that plays a central role. For direct calculations, we find that the self-consistent density of the KS reference defined by the optimized effective potential (OEP), is not the density of the physical system, when the DFA is dependent on the external potential. This inequality holds also for the density of generalized KS (GKS) or generalized OEP reference, which allows a nonlocal potential, when the DFA is dependent on the external potential. Instead, the density of the physical system, consistent with a given DFA, is given by the linear response of the total energy with respect to the variation of the external potential. This is a paradigm shift in DFT on the use of noninteracting references: the noninteracting KS or GKS references represent the explicit computational variables for energy minimization, but not the density of the physical system for external potential-dependent DFAs. We develop the expressions for the electron density so defined through the linear response for general DFAs, demonstrate the results for orbital functionals and for many-body perturbation theory within the second-order and the random-phase approximation, and explore the connections to developments in DFT. 

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2. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

   https://doi.org/10.1007/s00214-019-2539-6  

   Presti, Davide ; Kadlec, Jan ; Truhlar, Donald G. ; Gagliardi, Laura ( February 2020 , Theoretical Chemistry Accounts)
3. Difference between powder bed density and green density for a free-flowing powder in binder jetting additive manufacturing

   https://doi.org/10.1016/j.jmapro.2022.10.030  

   Li, Ming ; Miao, Guanxiong ; Du, Wenchao ; Pei, Zhijian ; Ma, Chao ( December 2022 , Journal of Manufacturing Processes)
4. Density-Corrected Density Functional Theory for Open Shells: How to Deal with Spin Contamination

   https://doi.org/10.1021/acs.jpclett.3c02017  

   Yu, Hayoung ; Song, Suhwan ; Nam, Seungsoo ; Burke, Kieron ; Sim, Eunji ( October 2023 , The Journal of Physical Chemistry Letters)
5. An alternative, dynamic density functional-like theory for time-dependent density fluctuations in glass-forming fluids

   https://doi.org/10.1063/5.0091385  

   Szamel, Grzegorz ( May 2022 , The Journal of Chemical Physics)

   We propose an alternative theory for the relaxation of density fluctuations in glass-forming fluids. We derive an equation of motion for the density correlation function that is local in time and is similar in spirit to the equation of motion for the average non-uniform density profile derived within the dynamic density functional theory. We identify the Franz–Parisi free energy functional as the non-equilibrium free energy for the evolution of the density correlation function. An appearance of a local minimum of this functional leads to a dynamic arrest. Thus, the ergodicity breaking transition predicted by our theory coincides with the dynamic transition of the static approach based on the same non-equilibrium free energy functional. 

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