We develop a new general theory for large quantum fluctuations in a Fermion many-body system that cannot be described by fluctuations around the Hartree-Fock ground state but arises from resonance of different correlation structures. We start with an exact coherent state representation of a Fermion system on a unitary group. We show that the Hamiltonian in the coherent state representation has a close connection with the Hartree-Fock energy functional. From this, we can derive a new approximation called the resonating Hartree-Fock approximation in which a state is approximated by a superposition of non-orthogonal Slater determinants with different correlation structures. We derive the variation equations to determine a resonating Hartree-Fock wavefunction. We show that the resonance between degenerate broken symmetry Slater determinants may partially recover the symmetry. We discuss how to choose trial Slater determinants in a resonating Hartree-Fock wavefunction. We suggest that resonance of Slater determinats representing localized defects, such as solitons, polarons and breathers, produced in the long range order of the HF ground state may be the most important content of large quantum fluctuations in condensed matter systems.We develop a new general theory for large quantum fluctuations in a Fermion many-body system that cannot be described by fluctuations around the Hartree-Fock ground state but arises from resonance of different correlation structures. We start with an exact coherent state representation of a Fermion system on a unitary group. We show that the Hamiltonian in the coherent state representation has a close connection with the Hartree-Fock energy functional. From this, we can derive a new approximation called the resonating Hartree-Fock approximation in which a state is approximated by a superposition of non-orthogonal Slater determinants with different correlation structures. We derive the variation equations to determine a resonating Hartree-Fock wavefunction. We show that the resonance between degenerate broken symmetry Slater determinants may partially recover the symmetry. We discuss how to choose trial Slater determinants in a resonating Hartree-Fock wavefunction. We suggest that resonance of Slater determinats representing localized defects, such as solitons, polarons and breathers, produced in the long range order of the HF ground state may be the most important content of large quantum fluctuations in condensed matter systems.

Progress of Theoretical PhysicsSep 1, 1988102 citations

Generalized Hartree-Fock theory and the Hubbard model

Volker Bach, Élliott H. Lieb, Jan Philip Solovej

arXiv:cond-mat/9312044Journal of Statistical PhysicsJul 1, 1994222 citations

Ground states of Heisenberg spin clusters from projected Hartree-Fock theory

Shadan Ghassemi Tabrizi, Carlos A. Jiménez-Hoyos

We apply the projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group, and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference, where the latter corresponds to a product of local spin states. A fermionic formulation of the Heisenberg model furnishes a conceptual connection to PHF applications in quantum chemistry and detailed equations for a self-consistent field optimization of the reference state are provided. Different PHF variants are benchmarked for ground-state energies and spin-pair correlation functions of antiferromagnetic spin rings and three different polyhedra, with various values of the local spin-quantum number $s$ . Although PHF is not suitable to study the thermodynamic limit (where it reduces to the conventional HF results), the low computational cost and the compact wave-function representation make PHF a promising complement to existing approaches for ground states of finite spin clusters, particularly for large local spin $s$ and a moderately large number of sites $N$ . The present work may also motivate future explorations of more accurate post-PHF methods for Heisenberg spin clusters.We apply the projected Hartree-Fock theory (PHF) for approximating ground states of Heisenberg spin clusters. Spin-rotational, point-group, and complex-conjugation symmetry are variationally restored from a broken-symmetry mean-field reference, where the latter corresponds to a product of local spin states. A fermionic formulation of the Heisenberg model furnishes a conceptual connection to PHF applications in quantum chemistry and detailed equations for a self-consistent field optimization of the reference state are provided. Different PHF variants are benchmarked for ground-state energies and spin-pair correlation functions of antiferromagnetic spin rings and three different polyhedra, with various values of the local spin-quantum number $s$. Although PHF is not suitable to study the thermodynamic limit (where it reduces to the conventional HF results), the low computational cost and the compact wave-function representation make PHF a promising complement to existing approaches for ground states of finite spin clusters, particularly for large local spin $s$ and a moderately large number of sites $N$. The present work may also motivate future explorations of more accurate post-PHF methods for Heisenberg spin clusters.

arXiv:2109.08041Physical review. B./Physical review. BJan 27, 20227 citations

s

. Although PHF is not suitable to study the thermodynamic limit (where it reduces to the conventional HF results), the low computational cost and the compact wave-function representation make PHF a promising complement to existing approaches for ground states of finite spin clusters, particularly for large local spin

s

and a moderately large number of sites

N

. The present work may also motivate future explorations of more accurate post-PHF methods for Heisenberg spin clusters.