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Progress of Theoretical and Experimental Physics

Density-matrix theory versus coupled-cluster theory

M. Tohyama

Published Oct 25, 2016• 1 citation
Publisher

Abstract

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.

DOI
10.1093/ptep/ptw152

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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.
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 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^{40}40Ca and 48^{48}48Ca and the other the fusion reactions of 16^{16}16O + 16^{16}16O.
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.
Time-dependent density functional theory (TDDFT) provides a successful approach to calculate excitation energies of atomic and molecular systems. In part I of this work we present a double-pole approximation (DPA) to the response equations of TDDFT. The double-pole approximation provides an exact description of systems with two strongly coupled excitations which are isolated from the rest of the spectrum. In contrast to the traditional single- pole approximation of TDDFT the DPA also yields corrections to the Kohn-Sham oscillator strengths. Several critical pole separations can be identified, e.g. we find that the pole coupling can cause transitions to vanish entirely from the optical spectrum. We also demonstrate how to invert the double-pole solution which allows us to predict matrix elements of the exchange- correlation kernel fxc from experimental input. This can serve as benchmark for the construction of future approximations for the kernel fxc. Reduced density matrix functional theory (RDMFT) has emerged recently as promising candidate to treat strongly correlated electronic many-body systems beyond traditional density functional theory (DFT). The research within RDMFT was so far focussed on the static theory. In this work we attempt some first steps towards a time-dependent generalization of RDMFT. In part II we derive equations of motion for natural orbitals and occupation numbers. Using the equation of motion for the occupation numbers we show that an adiabatic extension of presently known ground-state functionals of static RDMFT always leads to occupation numbers which are constant in time. From the stationary conditions of the equations of motion for the N-body correlations (correlated parts of the N-body matrices) we derive a new class of ground-state functionals which can be used in static RDMFT. Applications are presented for a one-dimensional model system where the time-dependent many-body Schrödinger equation can be propagated numerically. We use optimal control theory to find optimized laser pulses for transitions in a model for atomic Helium. From the numerically exact correlated wavefunction we extract the exact time evolution of natural orbitals and occupation numbers for (i) laser-driven Helium and (ii) electron-ion scattering. Part III of this work considers time-dependent quantum transport within TDDFT. We present an algorithm for the calculation of extended eigenstates of single- particle Hamiltonians which is especially tailored to a finite-difference discretization of the Schrödinger equation. We consider the propagation of finite mesoscopic systems and demonstrate the limitations of such an approach. To overcome the shortcomings of a description of quantum transport in terms of finite systems we develop a time-propagation scheme for extended states which utilizes a mixed basis representation. Our discretization scheme allows to treat central device and lead regions on the same footing thus preventing artificial reflections at grid boundaries.
We derive the coupled-cluster doubles (CCD) amplitude equations by introduction of the particle-hole-time decoupled electronic self-energy. The resulting analysis leads to an expression for the ground-state correlation energy that is exactly of the form obtained in coupled-cluster doubles theory. We demonstrate the relationship to the ionization potential/electron affinity equation-of-motion coupled-cluster doubles (IP/EA-EOM-CCD) eigenvalue problem by coupling the reverse-time self-energy contributions while maintaining particle-hole separability. The formal relationships established are demonstrated by exact solution of the Hubbard dimer.
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.