This article discusses the extension of the Local Density Approximation (LDA), a key method in Density Functional Theory (DFT), to handle excited states of quantum systems. Traditionally, LDA and its variants have excelled in modeling ground states, relying on the homogeneous electron gas (HEG) as a reference system. This study introduces an ensemble-based approach, incorporating nonthermal HEG states to derive an “ensemble LDA” (eLDA). This method addresses limitations of previous approaches, such as Time-Dependent DFT (TDDFT), which struggled with certain excitations like charge-transfer and singlet-triplet inversions. The ensemble LDA uses the HEG framework to approximate exchange-correlation energy contributions and demonstrates improved accuracy in predicting low-lying excitations in atoms and molecules. The work outlines theoretical foundations, practical applications, and implications for expanding the applicability of DFT to excited states, marking a significant advancement in computational materials and chemical physics.
For more details, please continue reading the full article under the following link:
https://journals.aps.org/prx/abstract/10.1103/PhysRevX.14.041045
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