The rung-3.5 approach to density functional theory constructs nonlocal approximate correlation from the expectation values of nonlocal one-electron operators. This offers an inexpensive solution to hybrid functionals' imbalance between exact nonlocal exchange and local approximate correlation. Our rung-3.5 correlation functionals also include a local complement to the nonlocal ingredient, analogous to the local exchange component of a hybrid functional. Here, we use the density matrix expansion (DME) to build rung-3.5 complements. We demonstrate how these provide a measure of local fractional occupancy and use them to approximate the flat-plane condition. We also use these complements in a three-parameter nonlocal correlation functional compatible with full nonlocal exchange. This functional approaches the accuracy of widely used hybrids for molecular thermochemistry and kinetics. The DME provides a foundation for practical, minimally empirical, nonlocal correlation functionals compatible with full nonlocal local exchange.
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Phys Rev Lett
December 2024
Uppsala University, Department of Physics and Astronomy, Box 516, SE-751 20 Uppsala, Sweden.
The Landau-Lifshitz-Gilbert (LLG) and Landau-Lifshitz (LL) equations play an essential role for describing the dynamics of magnetization in solids. While a quantum analog of the LL dynamics has been proposed in [Phys. Rev.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
Key Laboratory for Laser Plasmas and School of Physics and Astronomy, and Collaborative Innovation Center of IFSA, Shanghai Jiao Tong University, Shanghai 200240, China.
Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
RIKEN, Condensed Matter Theory Laboratory, CPR, Wako, Saitama 351-0198, Japan.
We show that the ground-state expectation value of twisting operator is a topological order parameter for U(1)- and Z_{N}-symmetric symmetry-protected topological (SPT) phases in one-dimensional "spin" systems-it is quantized in the thermodynamic limit and can be used to identify different SPT phases and to diagnose phase transitions among them. We prove that this (nonlocal) order parameter must take values in Nth roots of unity, and its value can be changed by a generalized lattice translation acting as an N-ality transformation connecting distinct phases. This result also implies the Lieb-Schultz-Mattis (LSM) ingappability for SU(N) spins if we further impose a general translation symmetry.
View Article and Find Full Text PDFPhys Rev Lett
December 2024
University of Science and Technology of China, CAS Key Laboratory of Quantum Information, Hefei 230026, People's Republic of China.
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