Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model

Abstract

Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency, especially for heterogeneous systems of large size. We propose a new method, called projected density matrix embedding theory (p-DMET), which achieves self-consistency without needing to optimize a correlation potential. We demonstrate the performance of p-DMET on the two-dimensional Hubbard model.

25 pages, 8 figures

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• Toward Practical Quantum Embedding Simulation of Realistic Chemical Systems on Near-term Quantum Computers
• Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory
• Fully Algebraic and Self-consistent Effective Dynamics in a Static Quantum Embedding
• Ab initio Quantum Simulation of Strongly Correlated Materials with Quantum Embedding
• On the effective reconstruction of expectation values from ab initio quantum embedding
• Householder transformed density matrix functional embedding theory
• Extending Density Matrix Embedding: A Static Two-Particle Theory
• Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting
• A multi-fragment real-time extension of projected density matrix embedding theory: Non-equilibrium electron dynamics in extended systems
• Quantum embedding of multi-orbital fragments using the Block-Householder-transformation
• Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
• A unified density-matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation
• Two dimensional quantum lattice models via mode optimized hybrid CPU-GPU density matrix renormalization group method
• Comparative study of the density matrix embedding theory for the Hubbard models
• Unitary transformations within density matrix embedding approaches: A novel perspective on the self-consistent scheme for electronic structure calculation
• Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• Superconducting qubits in the millions: the potential and limitations of modularity