Strong correlations via constrained-pairing mean-field theory

Abstract

We present a mean-field approach for accurately describing strong correlations via electron number fluctuations and pairings constrained to an active space. Electron number conservation is broken and correct only on average but both spin and spatial symmetries are preserved. Optimized natural orbitals and occupations are determined by diagonalization of a mean-field Hamiltonian. This constrained-pairing mean-field theory (CPMFT) yields a two-particle density matrix ansatz that exclusively describe strong correlations. We demonstrate CPMFT accuracy with applications to the metal-insulator transition of large hydrogen clusters and molecular dissociation curves.

4 pages, 4 figures, revised version for resubmission

References in corpus (1)

• Multireference Correlation in Long Molecules with the Quadratic Scaling Density Matrix Renormalization Group

Cited by in corpus (42)

• Density matrix embedding: A strong-coupling quantum embedding theory
• Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
• Projected Quasiparticle Theory for Molecular Electronic Structure
• Efficient description of strongly correlated electrons with mean-field cost
• The distinguishable cluster approximation
• Dynamical mean-field theory from a quantum chemical perspective
• The description of strong correlation within self-consistent Green's function second-order perturbation theory
• Projected seniority-two orbital optimization of the Antisymmetric Product of one-reference orbital Geminal
• Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study
• Linearized Coupled Cluster Correction on the Antisymmetric Product of 1 reference orbital Geminals
• Time-step targeting time-dependent and dynamical density matrix renormalization group algorithms with ab initio Hamiltonians
• Density functional theory for strongly-interacting electrons: Perspectives for Physics and Chemistry
• Measuring Multi-Configurational Character by Orbital Entanglement
• Dynamical Mean-Field Theory for Quantum Chemistry
• ROHF Theory Made Simple
• Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
• Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation
• Phaseless Auxiliary-Field Quantum Monte Carlo on Graphical Processing Units
• 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
• Variational Quantum Simulation for Periodic Materials
• Initial state preparation for quantum chemistry on quantum computers
• A Projector Quantum Monte Carlo Method for non-linear wavefunctions
• Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
• Second-Order Multi-Reference Algebraic Diagrammatic Construction Theory for Photoelectron Spectra of Strongly Correlated Systems
• Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
• Reduced-density-matrix-based ab initio cavity quantum electrodynamics
• Combinations of coupled cluster, density functionals, and the random phase approximation for describing static and dynamic correlation, and van der Waals interactions
• Cost-effective description of strong correlation: efficient implementations of the perfect quadruples and perfect hextuples models
• An efficient method for strongly correlated electrons in one dimension
• Chemistry in One Dimension
• Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory
• Adiabatic connection at negative coupling strengths
• Anomalous propagators and the particle-particle channel: Hedin's equations
• General technique for analytical derivatives of post-projected Hartree-Fock
• A framework for efficient ab initio electronic structure with Gaussian Process States
• Impact of conditional modelling for a universal autoregressive quantum state
• Quantifying fermionic nonlinearity of quantum circuits
• Correlation-Driven Phenomena in Periodic Molecular Systems from Variational Two-electron Reduced Density Matrix Theory
• Accurate Non-adiabatic Quantum Dynamics from Pseudospectral Sampling of Time-dependent Gaussian Basis Sets
• Simple Fermionic backflow states via a systematically improvable tensor decomposition
• Addressing Strong Correlation by Approximate Coupled-Pair Methods with Active-Space and Full Treatments of Three-Body Clusters
• Iterative stochastic subspace self-consistent field method