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arXiv:1603.08276 · Physical review. B./Physical review. B

Progress in many-body theory with the equation of motion method: Time-dependent density matrix meets self-consistent RPA and applications to solvable models

Peter Schuck, M. Tohyama

Published Apr 14, 2016• 33 citations

Abstract

The Bogoliubov-Born-Green-Kirkwood-Yvon or time-dependent density matrix (TDDM) hierarchy of equations for higher density matrices is truncated at the three-body level in approximating the three-body correlation function by a quadratic form of two-body ones, closing the equations in this way. The procedure is discussed in detail and it is shown in nontrivial model cases that the approximate inclusion of three-body correlation functions is very important to obtain precise results. A small amplitude approximation of this time-dependent nonlinear equation for the two-body correlation function is performed (STDDM*-b) and it is shown that the one-body sector of this generalized nonlinear second random phase approximation (RPA) equation is equivalent to the self-consistent RPA (SCRPA) approach which had been derived previously by different techniques. It is discussed in which way SCRPA also contains the three-body correlations. TDDM and SCRPA are tested versus exactly solvable model cases.

DOI: 10.1103/physrevb.93.165117

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The Bogoliubov-Born-Green-Kirkwood-Yvon or time-dependent density matrix (TDDM) hierarchy of equations for higher density matrices is truncated at the three-body level in approximating the three-body correlation function by a quadratic form of two-body ones, closing the equations in this way. The procedure is discussed in detail and it is shown in nontrivial model cases that the approximate inclusion of three-body correlation functions is very important to obtain precise results. A small amplitude approximation of this time-dependent nonlinear equation for the two-body correlation function is performed (STDDM*-b) and it is shown that the one-body sector of this generalized nonlinear second random phase approximation (RPA) equation is equivalent to the self-consistent RPA (SCRPA) approach which had been derived previously by different techniques. It is discussed in which way SCRPA also contains the three-body correlations. TDDM and SCRPA are tested versus exactly solvable model cases.

The equations of motion for reduced density matrices form a coupled chain known as the Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. To close the coupled chain at the two-body level, approximations for a three-body density matrix with one-body and two-body density matrices are needed. The time-dependent density-matrix theory (TDDM) assumes that the three-body density matrix is given by the antisymmetrized products of the one-body and two-body density matrices. In this review the truncation schemes of the BBGKY hierarchy beyond TDDM are discussed and a formulation for the study of excited states which is derived from the time-dependent approach is explained. The truncation schemes and the formulation for excited states are applied to the Lipkin model and the Hubbard model to corroborate their validity. Two realistic applications of the TDDM approaches are also presented. One is the dipole and quadrupole excitations of

^{40}

Ca and

^{48}

Ca and the other the fusion reactions of

^{16}

O +

^{16}

O.

The time-dependent density-matrix theory (TDDM) gives a correlated ground state as a stationary solution of the time-dependent equations for one-body and two-body density matrices. The small amplitude limit of TDDM (STDDM) is a version of extended RPA theories which include the effects of ground state correlations. It is shown that the solutions of the Hartree-Fock Bogoliubov theory and the quasi-particle RPA satisfy the TDDM and STDDM equations, respectively, when only pairing-type correlations are taken into account in TDDM and STDDM.

The ground states and excited states of the Lipkin model Hamiltonian are calculated using a new theoretical approach that has been derived from an extended time-dependent Hartree-Fock theory known as the time-dependent density-matrix (TDDM) theory. TDDM theory enables us to calculate correlated ground states, and its small amplitude limit (STDDM), which is a version of extended RPA theories based on a correlated ground state, can be used to calculate excited states. It is found that this TDDM plus STDDM approach gives much better results for both the ground states and the excited states than the Hartree-Fock ground state plus RPA approach.

Coupled-cluster doubles theory (CCD) consists of the equation for two-particle–two-hole amplitudes. Time-dependent density-matrix theory (TDDM) consists of the equations of motion for one-body and two-body density matrices. Similarities and differences between CCD and TDDM are investigated. They are also applied to model Hamiltonians, and a comparison with the results of an exact diagonalization approach is made. It is pointed out that the effect of the fractional occupation of the single-particle states, which is included in TDDM, plays a role in suppressing two-body correlations in strongly interacting regimes.

We propose a time-independent method for finding a correlated ground state of an extended time-dependent Hartree-Fock theory, known as the time-dependent density-matrix theory (TDDM). The correlated ground state is used to formulate the small amplitude limit of TDDM (STDDM) which is a version of extended RPA theories with ground-state correlations. To demonstrate the feasibility of the method, we calculate the ground state of 22O and study the first 2+ state and its two-phonon states using STDDM.

Time-dependent density functional theory (TDDFT) is widely used for understanding and predicting properties and behaviors of matter. As one of the fundamental theorems in TDDFT, Van Leeuwen theorem [Phys. Rev. Lett. 82, 3863 (1999)PRLTAO0031-900710.1103/PhysRevLett.82.3863] guarantees how to construct a unique potential with the same one-body density evolution. Here we extend Van Leeuwen theorem by exploring truncation criteria in Bogoliubov-Born-Green-Kirkwood-Yvon (BBGKY) hierarchy. Our generalized theorem demonstrates the existence of a unique nonlocal potential to accurately reconstruct the multibody density evolution in binary interacting systems. Under nonstringent conditions, truncation of the BBGKY-hierarchy equations aligns with the behavior of multibody density evolution and maintains consistency in the reduced equations. Based on this theorem, we further construct a static many-body potential and extend the well-known Casida equation for multiple-excitation energy. The extended TDDFT provides an accurate and first-principles framework capable of describing the kinetic processes of correlated systems, including strongly coupled particle transport, multiple-excitation, and ionization processes.