Projected site-occupation embedding theory

Abstract

Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to the one-dimensional Hubbard model. Despite its overall good performance, SOET faces a computational cost problem as its auxiliary impurity-interacting system remains the size of the full system (which is problematic as the computational cost increases exponentially with system size). In this work, this issue is circumvented by employing the Schmidt decomposition, thus leading to a drastic reduction of the computational cost while retaining the same accuracy. We show that this projected version of SOET (P-SOET) is competitive with other embedding techniques such as density matrix embedding theory (DMET) [G. Knizia and G. K-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. In contrast to the latter, density functional contributions come naturally into play in P-SOET's framework without any additional computational cost or double counting effect. As an important result, the density-driven Mott-Hubbard transition (which is displayed by multiple impurity sites in DMET or in dynamical mean-field theory) is well described, for the first time, with a single impurity site.

arXiv comment11 pages, 11 figures, 1 Table

References in corpus (56)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Elucidating Reaction Mechanisms on Quantum Computers
• Stripe order in the underdoped region of the two-dimensional Hubbard model
• Density matrix embedding: A simple alternative to dynamical mean-field theory
• Solutions of the Two Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
• Density matrix embedding: A strong-coupling quantum embedding theory
• Orbital Optimization in the Density Matrix Renormalization Group, with applications to polyenes and β-carotene
• Quantum embedding theories
• A practical guide to density matrix embedding theory in quantum chemistry
• A spin-adapted Density Matrix Renormalization Group algorithm for quantum chemistry
• Hybrid quantum-classical approach to correlated materials
• The one-dimensional Hubbard model: A reminiscence
• Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
• Density-functionals not based on the electron gas: Local-density approximation for a Luttinger liquid
• Dynamical mean-field theory from a quantum chemical perspective
• Density Matrix Embedding from Broken Symmetry Lattice Mean-Fields
• Dynamical Coulomb Blockade and the Derivative Discontinuity of Time-Dependent Density Functional Theory
• Exactly-embedded multiconfigurational self-consistent field theory using density matrix embedding: the localized active space self-consistent field method
• The Hubbard Dimer: A density functional case study of a many-body problem
• Towards ab initio self-energy embedding theory in quantum chemistry
• Systematically improvable multi-scale solver for correlated electron systems
• Cluster Dynamical Mean-Field Theory of the density-driven Mott transition in the one-dimensional Hubbard model
• Finite temperature quantum embedding theories for correlated systems
• Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
• What can Mott insulators teach us about density-functional theory (and vice versa)?
• Self-energy embedding theory (SEET) for periodic systems
• Time Dependent Density Functional Theory meets Dynamical Mean Field Theory: Real-Time Dynamics for the 3D Hubbard model
• The intermediate and spin-liquid phase of the half-filled honeycomb Hubbard model
• Spectral functions of strongly correlated extended systems via an exact quantum embedding
• Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
• Rigorous wave function embedding with dynamical fluctuations
• On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
• Dynamical Mean Field Theory, Density-Matrix Embedding Theory and Rotationally Invariant Slave Bosons: a Unified Perspective
• Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: a study with an auxiliary-field quantum Monte Carlo solver
• Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model
• Cluster Density Matrix Embedding Theory for Quantum Spin Systems
• Linear response time-dependent density functional theory of the Hubbard dimer
• Simple parametrization for the ground-state energy of the infinite Hubbard chain incorporating Mott physics, spin-dependent phenomena and spatial inhomogeneity
• Rotationally invariant slave-boson and density matrix embedding theory: A unified framework and a comparative study on the 1D and 2D Hubbard Model
• Local density approximation in site-occupation embedding theory
• Density matrix embedding theory for interacting electron-phonon systems
• Transport through correlated systems with density functional theory
• Lattice density functional theory at finite temperature with strongly density-dependent exchange-correlation potentials
• Testing self-energy embedding theory in combination with GW
• Site-Occupation Embedding Theory using Bethe Ansatz Local Density Approximations
• Block product density matrix embedding theory for strongly correlated spin systems
• Spin-unrestricted self-energy embedding theory
• Incremental Embedding: A Density Matrix Embedding Scheme for Molecules
• Towards the Practical Application of Near-Term Quantum Computers in Quantum Chemistry Simulations: A Problem Decomposition Approach
• Lattice Density-Functional Theory for Quantum Chemistry
• Dynamical Mean-Field Theory
• Solving lattice density functionals close to the Mott regime
• Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model
• Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory
• Simple embedding scheme for the spectral properties of the Single-Impurity Anderson Model
• Self-Consistent Density-Functional Embedding: a Novel Approach for Density-Functional Approximations

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• Reduced density matrix functional theory from an ab initio seniority-zero wave function: Exact and approximate formulations along adiabatic connection paths
• Fock space embedding theory for strongly correlated topological phases
• Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
• 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
• Local Potential Functional Embedding Theory of Molecular Systems: Localized Orbital-Based Embedding from an Exact Density-Functional Perspective
• On the pure state $v$-representability of density matrix embedding theory
• Site-occupation--Green's function embedding theory: A density-functional approach to dynamical impurity solvers
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