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arXiv:cond-mat/9805388 · Physical review. B, Condensed matter

Tensor product expansions for correlation in quantum many-body systems

Gábor Cśanyi, T. A. Arias

Published Mar 15, 2000• 133 citations
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Abstract

We explore a class of computationally feasible approximations of the two-body density matrix as a finite sum of tensor products of single-particle operators. Physical symmetries then uniquely determine the two-body matrix in terms of the one-body matrix. Representing dynamical correlation alone as a single tensor product results in a theory that predicts near zero dynamical correlation in the homogeneous electron gas at moderate to high densities. But, representing both dynamical and statistical correlation effects together as a tensor product leads to the recently proposed ``natural orbital functional.'' We find that this latter theory has some asymptotic properties consistent with established many-body theory but is no more accurate than Hartree-Fock in describing the homogeneous electron gas for the range of densities typically found in the valence regions of solids.

DOI
10.1103/physrevb.61.7348

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We explore a class of computationally feasible approximations of the two-body density matrix as a finite sum of tensor products of single-particle operators. Physical symmetries then uniquely determine the two-body matrix in terms of the one-body matrix. Representing dynamical correlation alone as a single tensor product results in a theory that predicts near zero dynamical correlation in the homogeneous electron gas at moderate to high densities. But, representing both dynamical and statistical correlation effects together as a tensor product leads to the recently proposed ``natural orbital functional.'' We find that this latter theory has some asymptotic properties consistent with established many-body theory but is no more accurate than Hartree-Fock in describing the homogeneous electron gas for the range of densities typically found in the valence regions of solids.
We explore a new class of computationally feasible approximations of the two-body density matrix as a finite sum of tensor products of single-particle operators. Physical symmetries then uniquely determine the two-body matrix in terms of the one-body matrix. Representing dynamical correlation alone as a single tensor product results in a theory which predicts near zero dynamical correlation in the homogeneous electron gas at moderate to high densities. But, representing both dynamical and statistical correlation effects together as a tensor product leads to the recently proposed ``natural orbital functional.'' We find that this latter theory has some asymptotic properties consistent with established many-body theory but is no more accurate than Hartee-Fock in describing the homogeneous electron gas for the range of densities typically found in the valence regions of solids. PACS 71.10.-w 71.15.Mb, Accepted for publication in Physical Review B
We present a density-matrix functional within the recently introduced framework for tensor-product expansions of the two-particle density matrix. It performs well both for the homogeneous electron gas as well as atoms. For the homogeneous electron gas, it performs significantly better than all previous density-matrix functionals, becoming very accurate for high densities and outperforming the Hartree-Fock method at metallic valence electron densities. For isolated atoms and ions, it is on par with generalized-gradient approximations to the density-functional theory. We also present analytic results for the correlation energy in the low-density limit of the free-electron gas for a broad class of such functionals.
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree-Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix.
An implementation of the single-site density matrix renormalization group (DMRG) approach for the quantum-chemical application to calculate approximate as well as exact electronic ground-state energies and wave functions of atoms and molecules is presented.The algorithm is formulated in terms of the variational and sizeconsistent class of wave functions, matrix product states, and their operator analogues, matrix product operators.A procedure to construct quantum-chemical Hamiltonian operators with long-range Coulomb interactions as matrix product operators is developed.The many-electron Hamiltonian operators are represented as sums and products of one-electron operators.For the efficient matrix product operator construction of quantum-chemical Hamiltonians, different basis spaces including discrete position and momentum space as well as molecular and atomic orbitals are investigated.Discrete position space yields the best matrix product operator size scaling, but introduces artificial long-range couplings in the kinetic energy term of the Hamiltonian which are a consequence of the DMRG algorithm in terms of matrix product states.The huge amount of discrete space points needed for an accurate description poses a problem because of the electron-electron interaction.Therefore, a momentum space or Fourier series expansion of the electron-electron interaction is shown which makes it possible to compress its matrix product operator representation.DMRG applied to quantum-chemical Hamiltonians in matrix product operator form can serve as means to directly (without mean-field treatment in advance) investigate quantum-chemical problems and find the analytically exact ground-state solution of small atoms and molecules.The next basis space analyzed in detail is the atomic orbital basis.The matrix product operator construction and the direct application of the DMRG method in this basis is examined.A physical compression scheme based on a singular value decomposition of the electron-electron interaction in the atomic orbital basis is demonstrated.Furthermore, DMRG calculations in the atomic orbital basis for certain systems where mean-field theory yields qualitatively wrong results and where higher-order approximative correction methods like truncated configuration interaction and coupled cluster cannot fully capture strong electron correlation effects are compared to results obtained in the molecular orbital basis.The comparison shows that atomic orbitals describe the physical situation well and thus lead to a tremendous reduction of the matrix product state dimension and the computational effort.i
Progress toward the solution of the strongly correlated electron problem has been stymied by the exponential complexity of the wave function. Previous work established an exact two-body exponential product expansion for the ground-state wave function. By developing a reduced density-matrix analog of Dalgarno-Lewis perturbation theory, we prove here that (i) the two-body exponential product expansion is rapidly and globally convergent with each operator representing an order of a renormalized perturbation theory, (ii) the energy of the expansion converges quadratically near the solution, and (iii) the expansion is exact for both ground and excited states. The two-body expansion offers a reduced parametrization of the many-particle wave function as well as the two-particle reduced density matrix with potential applications on both conventional and quantum computers for the study of strongly correlated quantum systems. We demonstrate the result with the exact solution of the contracted Schr\"odinger equation for the molecular chains H4{\mathrm{H}}_{4}H4​ and H5{\mathrm{H}}_{5}H5​.
In this thesis, cold gases as well as the electron gas are analyzed with two expansion techniques that have, in essence, the same aim: To describe parameter regimes where the few-body aspect dominates over the collective many-body behavior.The Operator Product Expansion (OPE) of quantum field theory is used to extract high-frequency properties of the correlation function that determines the radio-frequency (RF) response of a two-dimensional Fermi gas with zero-range interactions.Exact sum rules that relate the zeroth and first moment of the radio-frequency spectrum to the particle number and the contact of the gas, are derived from these properties.A quantum cluster (virial-) expansion is employed to study the properties of the spectral function of the two-dimensional Fermi gas at small to moderate degeneracy.From the spectral function, observables like the density of states and the momentum distribution are calculated and are found to be in excellent agreement with Tan's universal relations.In the second part of the thesis, the cluster expansion is applied to both bosonic and fermionic three-dimensional quantum gases.Virial coefficients, contacts and momentum distribution are calculated up to third order in the fugacity.This includes three-particle correlations exactly.The results are are in excellent agreement with known universal relations.In the third part of this thesis, an OPE is applied to the problem of the interacting electron gas in both two and three dimensions.A power-law decay of the momentum distribution and the static structure factor at high momenta is found, compatible with earlier findings by J. Kimball.