A variety of quantum many-body methods have been developed for studying the strongly correlated electron systems. We have also proposed a computationally efficient and accurate approach, named the correlation matrix renormalization (CMR) method to address the challenges. The theoretic development and benchmark tests of the CMR method are included in this thesis. Meanwhile, ground state total energy is the most important property of electronic calculations. We also investigated an alternative approach to calculate the total energy, and extended this method for magnetic anisotropy energy of ferromagnetic materials. In addition, another theoretical tool, dynamical mean-field theory on top of the density functional theory, has also been used in electronic structure calculations for an Iridium oxide to study the phase transition, which results from an interplay of the d electrons' internal degrees of freedom.
Research on strongly correlated electron systems faces a fundamental challenge due to the complex nature of intrinsic many-body correlations. A key strategy to address this challenge lies in advancing experimental methods that can directly probe and elucidate the underlying many-body correlations. In this perspective article, we discuss the theoretically proposed coincidence detection techniques, which are designed to directly measure two-body correlations in various particle-particle and particle-hole channels, with momentum, energy, and/or spatial resolution. We also explore the prospects of these coincidence detection techniques for future theoretical and experimental developments. The successful implementation and refinement of these coincidence detection techniques promise to deliver powerful new approaches for unraveling long-standing puzzles in strongly correlated electron systems, such as the enigmatic mechanism of unconventional superconductivity and the long-sought quantum spin liquids. Furthermore, these coincidence detection techniques will offer powerful new methods to investigate novel phenomena like itinerant magnetism and electronic nematicity in quantum materials.
The last several decades have seen significant advances in the theoretical modeling of materials within the fields of solid-state physics and materials science, but many methods commonly applied to this problem struggle to capture strong electron correlation accurately. Recent widespread interest in quantum materials---where strong correlation plays a crucial role in the quantum effects governing their behavior---further highlights the need for theoretical methods capable of rigorously treating such correlation. Here, we present a periodic generalization of variational two-electron reduced density matrix (2-RDM) theory, a bootstrapping-type method that minimizes the ground-state energy as a functional of the 2-RDM without relying on the wave function. The 2-RDM is computed directly by semidefinite programming with
N-representability conditions, ensuring accurate treatment of strongly correlated electronic systems. By exploiting translational symmetry, we significantly reduce computational scaling, enabling applications to realistic materials-scale systems. Additionally, we introduce an alternative to conventional energy band structures: natural-orbital occupation-number bands, which, being independent of mean-field assumptions, offer deeper insights into electron correlation effects. We demonstrate the effectiveness of this approach by applying the theory to hydrogen chains, molybdenum disulfide, and nickel oxide, showing that natural-orbital occupation bands correctly capture electronic character in regimes where density functional theory fails. This work represents a major step toward accurately describing the electronic structure of quantum materials using reduced density matrices rather than wave functions.