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arXiv:1106.1373 · Physical Review A

Correlations in excited states of local Hamiltonians

Jianxin Chen, Zhengfeng Ji, Zhaohui Wei, Bei Zeng

Published Apr 9, 2012• 9 citations
arXivHTMLPDF

Abstract

Physical properties of the ground and excited states of a $k$-local Hamiltonian are largely determined by the $k$-particle reduced density matrices ($k$-RDMs), or simply the $k$-matrix for fermionic systems---they are at least enough for the calculation of the ground-state and excited-state energies. Moreover, for a nondegenerate ground state of a $k$-local Hamiltonian, even the state itself is completely determined by its $k$-RDMs, and therefore contains no genuine $>k$-particle correlations, as they can be inferred from $k$-particle correlation functions. It is natural to ask whether a similar result holds for nondegenerate excited states. In fact, for fermionic systems, it has been conjectured that any nondegenerate excited state of a 2-local Hamiltonian is simultaneously a unique ground state of another 2-local Hamiltonian, hence is uniquely determined by its 2-matrix. And a weaker version of this conjecture states that any nondegenerate excited state of a 2-local Hamiltonian is uniquely determined by its 2-matrix among all the pure $n$-particle states. We construct explicit counterexamples to show that both conjectures are false. We further show that any nondegenerate excited state of a $k$-local Hamiltonian is a unique ground state of another $2k$-local Hamiltonian, hence is uniquely determined by its $2k$-RDMs (or $2k$-matrix). These results set up a solid framework for the study of excited-state properties of many-body systems.

DOI
10.1103/physreva.85.040303

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Physical properties of the ground and excited states of a kkk-local Hamiltonian are largely determined by the kkk-particle reduced density matrices (kkk-RDMs), or simply the kkk-matrix for fermionic systems---they are at least enough for the calculation of the ground-state and excited-state energies. Moreover, for a nondegenerate ground state of a kkk-local Hamiltonian, even the state itself is completely determined by its kkk-RDMs, and therefore contains no genuine >k>k>k-particle correlations, as they can be inferred from kkk-particle correlation functions. It is natural to ask whether a similar result holds for nondegenerate excited states. In fact, for fermionic systems, it has been conjectured that any nondegenerate excited state of a 2-local Hamiltonian is simultaneously a unique ground state of another 2-local Hamiltonian, hence is uniquely determined by its 2-matrix. And a weaker version of this conjecture states that any nondegenerate excited state of a 2-local Hamiltonian is uniquely determined by its 2-matrix among all the pure nnn-particle states. We construct explicit counterexamples to show that both conjectures are false. We further show that any nondegenerate excited state of a kkk-local Hamiltonian is a unique ground state of another 2k2k2k-local Hamiltonian, hence is uniquely determined by its 2k2k2k-RDMs (or 2k2k2k-matrix). These results set up a solid framework for the study of excited-state properties of many-body systems.
Electronic excited states are computed through a technique for extracting them from a knowledge of the ground-state two-particle reduced density matrix (2-RDM). Diagonalization of the Hamiltonian in the basis set of one-particle excitations, deexcitations, and projections from the ground-state wave function yields those excited states dominated by one-particle excitations; however, explicit evaluation of the Hamiltonian requires a knowledge of the ground-state 4-RDM. Two techniques are developed for evaluating the Hamiltonian elements with only a knowledge of the 2-RDM: (i) the cumulant method in which the higher RDMs are reconstructed from the 2-RDM via cumulant theory and (ii) the Hermitian or anti-Hermitian operator method in which the higher RDMs are eliminated by selecting the basis functions to be Hermitian or anti-Hermitian. These techniques are extendable to the diagonalization of the Hamiltonian in basis sets of m-excitations where m>1.m>1.m>1. Excited-state energies with an accuracy between 0.1% and 0.001% of their absolute values are determined in illustrative calculations on Be, LiH, H2O,{\mathrm{H}}_{2}\mathrm{O},H2​O, and BH.
We ask whether the knowledge of a single eigenstate of a local Hamiltonian is sufficient to uniquely determine the Hamiltonian. We present evidence that the answer is ``yes" for generic local Hamiltonians, given either the ground state or an excited eigenstate. In fact, knowing only the two-point equal-time correlation functions of local observables with respect to the eigenstate should generically be sufficient to exactly recover the Hamiltonian for finite-size systems, with numerical algorithms that run in a time that is polynomial in the system size. We also investigate the large-system limit, the sensitivity of the reconstruction to error, and the case when correlation functions are only known for observables on a fixed sub-region. Numerical demonstrations support the results for finite one-dimensional spin chains (though caution must be taken when extrapolating to infinite-size systems in higher dimensions). For the purpose of our analysis, we define the `` k -correlation spectrum" of a state, which reveals properties of local correlations in the state and may be of independent interest.
After a brief summary of some basic properties of ideal gases of bosons and of fermions, two many-body Hamiltonians are cited for which ground-state wave functions allow the generation of excited states. Because of the complexity of ground-state many-body wave functions, we then consider properties of reduced density matrices, and in particular, the diagonal element of the second-order density matrix. For both the homogeneous correlated electron liquid and for an assembly of charged bosons, the ground-state pair correlation function g(r) has fingerprints of the zero-point energy of the plasmon modes. These affect crucially the static structure factor, S(k), in the long wavelength limit. This is best understood by means of the Ornstein–Zernike direct correlation function c(r), which plays an important role throughout this article. Turning from such charged liquids, both boson and fermion, to superfluid 4He, the elevated temperature (T) structure factor S(k, T) is related, albeit approximately, to its zero-temperature counterpart, via the velocity of sound, reflecting the collective phonon excitations and the superfluid density. Finally, some future directions are pointed.
The methods used to determine the reduced density matrix (RDM) of the ground and excited states, the finite-temperature systems, and the large systems without using the wave function by solving the density equation were discussed. We examined the foundations to reconstruct the higher-order RDMs of the ground and excited states and the finite-temperature systems in terms of the lower-order RDMs. We presented the equation to determine the RDMs of the finite-temperature systems directly and showed that only the exact RDMs satisfy the equation. Our previous approximation for third- and fourth-order RDMs of the ground state [H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996)] was reformulated, and the accuracy of this approximation for the excited states was examined. The structure of the nthn\mathrm{th}nth order energy density matrix (n(n(n-EDM) was analyzed, and the calculation method which sums up the Parquet diagram of the 2-EDM without explicitly constructing the third- and fourth-order RDMs was reported. This approximation is more accurate than the previous second-order approximation and also includes the infinite series of bubble and ladder Green's function diagrams. Such a method is necessary to apply the density-equation method to large systems, such as polymers, metals, and semiconductors. The new approximation together with the density equation was applied to the ground states of some molecules including CO, C2H2,{\mathrm{C}}_{2}{\mathrm{H}}_{2},C2​H2​, C3H8{\mathrm{C}}_{3}{\mathrm{H}}_{8}C3​H8​, and C4H10,{\mathrm{C}}_{4}{\mathrm{H}}_{10},C4​H10​, and the excited states of the Be atom and Li2{\mathrm{Li}}_{2}Li2​ molecule. The calculated energies were as accurate as the exact or coupled-cluster single and double excitations with triples included noniteratively, and the energy errors of the second-order approximation were significantly reduced. The calculated 2-RDMs almost satisfied important representability conditions while the 1-RDMs were exactly ensemble representable. These results demonstrate that the density equation offers a new quantitative method for treating electron correlations. The relationship between the iterative procedure and the finite-temperature density-equation method was discussed.
Traditional quantum physics solves ground states for a given Hamiltonian, while quantum information science asks for the existence and construction of certain Hamiltonians for given ground states. In practical situations, one would be mainly interested in local Hamiltonians with certain interaction patterns, such as nearest-neighbor interactions on some types of lattices. A necessary condition for a space VVV to be the ground-state space of some local Hamiltonian with a given interaction pattern is that the maximally mixed state supported on VVV is uniquely determined by its reduced density matrices associated with the given pattern, based on the principle of maximum entropy. However, it is unclear whether this condition is in general also sufficient. We examine the situations for the existence of such a local Hamiltonian to have VVV satisfying the necessary condition mentioned above as its ground-state space by linking to faces of the convex body of the local reduced states. We further discuss some methods for constructing the corresponding local Hamiltonians with given interaction patterns, mainly from physical points of view, including constructions related to perturbation methods, local frustration-free Hamiltonians, as well as thermodynamical ensembles.
The State--Specific Kohn--Sham Density Functional Theory [arXiv:physics/0506037] is used to derive the Kohn-Sham exchange-correlation potential $\vxc$ and exchange-correlation energy $\Eco$ as explicit functionals of vsv_svs​ and ϕ1ϕ_1ϕ1​, where vsv_svs​ is the local, one-body potential from the Kohn--Sham equations, and ϕ1ϕ_1ϕ1​ is the spinless one-particle density matrix from the Kohn--Sham noninteracting state, say $|ϕ_1\ran$. In other words, $|ϕ_1\ran$ is the ground state eigenfunction of the noninteracting Schrödinger equation with the one-body potential vsv_svs​. For simplicity, we only consider noninteracting states that are closed-shell states and interacting states that are nondegenerate, singlet ground-states.