The standard basis operator (SBO) equation of motion is solved exactly for the class of interacting many-body Hamiltonians which can be constructed from a complete set of mutually orthogonal projection operators. This class includes the Ising model Hamiltonians. Two integration procedures are presented: (1) term by term integration over the poles of the SBO double-time temperature-dependent Green’s functions in the spectral representation; (2) direct integration of the time-dependent equation of motion of an SBO. An ensemble average expression relating correlation functions among systems in different energy states is derived. For the Ising model this expression relates correlation functions of spin clusters of different orders, and it is analogous to a relation derived from the master equation under equilibrium conditions.
A generalized random-phase approximation (RPA) for decoupling the double-time Green's functions (DTGF) equations of motion of spin systems is developed. The decoupling parameters are chosen by fixing the moments of both the commutator and anticommutator decoupled spectral functions, thus establishing a well-defined relationship between the approximation scheme and the fundamental properties of DTGF. It is shown that the standard RPA must be supplemented by a condition on correlations to provide a well-defined, complete approximation scheme. The procedure is demonstrated by application to the fully anisotropic S=1/2 Heisenberg model in a field.
Many-body perturbation theory (MBPT) based on Green’s functions and Feynman diagrams provides a fundamental theoretical framework for various ab initio computational approaches in molecular and materials science, including the random phase approximation (RPA) and GW approximation. Unfortunately, this perturbation expansion often fails in systems with strong multireference characters. Extending diagrammatic MBPT to the multireference case is highly nontrivial and remains largely unexplored, primarily due to the breakdown of Wick’s theorem. In this work, we develop a diagrammatic multireference generalization of MBPT for computing correlation energies of strongly correlated systems, by using the cumulant expansion of many-body Green’s functions in place of Wick’s theorem. This theoretical framework bridges the gap between MBPT in condensed matter physics and multireference perturbation theories (MRPT) in quantum chemistry, which had been almost exclusively formulated within time-independent wave function frameworks prior to this work. Our formulation enables the explicit incorporation of strong correlation effects from the outset as in MRPT, while treating residual weak interactions through a generalized diagrammatic perturbation expansion as in MBPT. As a concrete demonstration, we formulate a multireference (MR) extension of the standard single-reference (SR) RPA by systematically resumming generalized ring diagrams, which naturally leads to a unified set of equations applicable to both SR and MR cases. Benchmark calculations on prototypical molecular systems reveal that MR-RPA successfully resolves the well-known failure of SR-RPA in strongly correlated systems. This theoretical advancement paves the way for advancing ab initio computational methods through diagrammatic resummation techniques in future.
An approach for particle-hole correlation functions, based on the so-called self-consistent random-phase approximation is developed. This leads to a fully self-consistent RPA-like theory that satisfies the
f-sum rule and several other theorems. As a first step, a simpler self-consistent approach, the renormalized RPA, is solved numerically in the one-dimensional Hubbard model. The charge and the longitudinal spin susceptibility, the momentum distribution, and several ground-state properties are calculated and compared with the exact results. Especially at half-filling, our approach provides quite promising results and matches the exact behavior apart from a general prefactor. The strong-coupling limit of our approach can be described analytically.
A general system composed of many weakly interacting bosons and/or fermions is considered. The object is to develop a procedure for renormalizing the single-particle creation operators, so as to remove the interactions to successively higher orders of perturbation. The basic idea is that creation operators ${{\ensuremath{\theta}}_{i}}^{\ifmmode\dagger\else\textdagger\fi{}}$ must satisfy the Hamiltonian commutator equations $[\mathcal{H},{{\ensuremath{\theta}}_{i}}^{\ifmmode\dagger\else\textdagger\fi{}}]={\ensuremath{\omega}}_{i}{{\ensuremath{\theta}}_{i}}^{\ifmmode\dagger\else\textdagger\fi{}}$, where
H is the Hamiltonian and ${\ensuremath{\omega}}_{i}$ are the particle energies. For the many-weakly-interacting-particle system, the zeroth-order boson and fermion creation operators satisfy these equations to zeroth order. It is shown that if the creation operators are renormalized so as to satisfy the Hamiltonian commutator equations to order
m, and also to satisfy the appropriate boson commutators and fermion anticommutators to order
m, then the problem is solved to order
m. In particular, the vectors formed by operating on the ground state with the renormalized creation operators, according to the usual boson and fermion occupation-number representation, are eigenvectors of
H and are orthonormal, all to order
m. A procedure is otained for finding the (
m+1)-order contributions to the particle creation energies, in terms of the
m-order operators. Explicit first-order calculations of these general results are provided for a system of bosons and a system of fermions, and these first-order results are shown to include similar results of Rayleigh-Schr\"odinger perturbation theory, the random-phase approximation, and the method of thermodynamic Green's functions. The problem of anharmonic lattice dynamics is studied in detail, and a method of undetermined coefficients is used to renormalize the phonon creation operators to first order. The phonon energies are calculated to second order, and this calculation shows that the interactions between renormalized phonons cannot be removed in second order. Statistical averages of the phonon energies give the energy shifts and lifetimes which have been calculated previously by various propagator techniques. In addition, the renormalized energies are used to calculate the temperature-dependent part of the Helmholtz free energy correct to second order. As a final example, electron-phonon interactions in a normal metal are studied. The electron and phonon creation operators are renormalized to first order, the particle energies are calculated to second order, and statistical averages of the particle energies recover the usual thermodynamic Green's-function results for energy shifts and lifetimes. These examples show the simplicity by which the renormalization procedure obtains a great amount of detailed information about the single-particle nature of a many-particle system.
The self-consistent random-phase approximation (SCRPA) is extended to nonzero temperature. Within the SCRPA, the collective dynamics of nucleon pairs is built on the occupation numbers that deviate from the Fermi-Dirac distribution as a result of temperature-dependent correlations beyond the RPA. The equations for single-particle occupation numbers are derived using the method of the double-time Green's functions. The approach is applied to the Richardson model of pairing. The results of numerical calculations for energies of states and occupation numbers, as well as for the thermodynamic quantities such as the excitation energy and heat capacity of the system, are compared with those obtained within the conventional RPA and the perturbative thermal SCRPA and with the exact results. We find that, overall, the SCRPA offers a better agreement with the exact results.