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arXiv:1003.2596

Approximate diagonalization method for many-fermion Hamiltonians

Jonathan E. Moussa

Published Mar 12, 2010• 1 citation
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Abstract

The limits of direct unitary transformation of many-fermion Hamiltonians are explored. Practical application of such transformations requires that effective many-body interactions be discarded over the course of a calculation. The truncation of the Hamiltonian leads to finite errors and in some cases divergences. A new formalism is proposed to manage errors and avoid divergences. Removing all interactions from a many-fermion Hamiltonian reduces it to fermion number operators allowing for direct calculation of eigenvalues. If the same transformations are applied to the bare fermions, eigenfermions are produced whose Slater determinants form eigenstates. This enables a hierarchy of diagonalization methods of increasing accuracy as fewer interactions are discarded from the Hamiltonian.

DOI
10.48550/arxiv.1003.2596

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The limits of direct unitary transformation of many-fermion Hamiltonians are explored. Practical application of such transformations requires that effective many-body interactions be discarded over the course of a calculation. The truncation of the Hamiltonian leads to finite errors and in some cases divergences. A new formalism is proposed to manage errors and avoid divergences. Removing all interactions from a many-fermion Hamiltonian reduces it to fermion number operators allowing for direct calculation of eigenvalues. If the same transformations are applied to the bare fermions, eigenfermions are produced whose Slater determinants form eigenstates. This enables a hierarchy of diagonalization methods of increasing accuracy as fewer interactions are discarded from the Hamiltonian.
Unitary transformations play a fundamental role in many-body physics, and except for special cases, they are not expressible in closed form. We present closed-form expressions for unitary transformations generated by a single fermionic operator for Hermitian and anti-Hermitian generators. We demonstrate the usefulness of these expressions in formal analyses of unitary transformations and numerical applications to Hamiltonian downfolding in quantum computing and Heisenberg dynamics. This work paves the way for new analytical treatments of unitary transformations and numerical many-body methods for fermions.
Many-body eigenstates beyond the Gaussian approximation can be constructed in terms of local integrals of motion (IOMs), although their actual computation has been, until now, a daunting task. We present a practical computation of IOMs based on displacement transformations and apply it to the problem of many-body localization in disordered one-dimensional systems. It represents a general and systematic way to extend Hartree-Fock and configuration interaction theories to higher order. Our method combines minimization of energy and energy variance of a reference state with exact diagonalization. We show that our implementation for one-dimensional disordered fermions is able to perform ground-state calculations with high precision for relatively large systems. Since it keeps track of the IMOs forming a reference state, our method is particularly efficient dealing with excited states, both in accuracy and in the number of different states that can be constructed.
The problem of finding the spectrum of the Fock-space Hamiltonian \ifmmode \hat{H}\else \^{H}\fi{} for a system of many fermions is analyzed. The quasiparticle formalism is employed, with ``holes'' and ``particles'' defined with respect to some N-particle determinantal wave function (the model vacuum). The basic idea behind the proposed approach is to perform a similarity transformation of Hamiltonian \ifmmode \hat{H}\else \^{H}\fi{}, such that the resulting effective Hamiltonian \ifmmode \hat{G}\else \^{G}\fi{} is, unlike \ifmmode \hat{H}\else \^{H}\fi{}, a quasiparticle-number--conserving operator. It is shown that eigenvalues of \ifmmode \hat{G}\else \^{G}\fi{}, corresponding to small numbers of quasiparticles (0,1,2) can be easily calculated. This is equivalent to finding eigenvalues of \ifmmode \hat{H}\else \^{H}\fi{} for certain states of N, N\ifmmode\pm\else\textpm\fi{}1, and N\ifmmode\pm\else\textpm\fi{}2 particles. The construction of the operator transforming \ifmmode \hat{H}\else \^{H}\fi{} into \ifmmode \hat{G}\else \^{G}\fi{} (the wave operator) stems from an analysis of the structure of the algebra of linear operators acting in a (finite-dimensional) Fock space. The exponential Ansatz for the wave operator is used, resulting in a generalization of the coupled-cluster (CC) method of Coester [Nucl. Phys. 7, 421 (1958)]. The generalized CC equations determining the wave operator, and equations determining the effective Hamiltonian \ifmmode \hat{G}\else \^{G}\fi{}, are presented in a diagrammatic form. An effort has been made to obtain a concise notation for expressing these equations in an algebraic form. Approximation schemes, necessary for practical applications of the proposed method, are also studied.
A theoretical study of single-particle transformations, quasiparticle transformations, Slater determinants, and quasiparticle vacuum states is made for a given finite number of single-fermion states. The usual unitary single-particle or quasiparticle transformations are generalized. The new transformations are the most general transformations which transform Slater determinants into Slater determinants or quasiparticle vacuum states into quasiparticle vacuum states, and they contain as particular cases Thouless's nonunitary transformation. It is shown that several Brillouin theorems used in Hartree-Fock and Hartree-Bogolubov variation theories follow from the form of the continuous variations which can be performed in the space of Slater determinants and in the space of quasiparticle vacuum states.
A theory is formulated for solving a many-Fermion system in the framework of unitary-transformation method. A unitary transformation of a product form Πnexp S(n) with n-body operator S(n) is introduced. The operator exp S(n) is determined on the principle that the transformed Hamiltonian should not have interactions which induce n-particle-n-hole excitation. It is proved that the operator S(n) can be given in terms of eigenstates of n-body subsystem Hamiltonian and the true gound state can be given by Πn exp S(n)|φ0>, where |φ0> is the unperturbed free ground state.
In this paper the old problem of determining the discrete spectrum of a multi-particle Hamiltonian is reconsidered.The aim is to bring a fermionic Hamiltonian for arbitrary numbers N of particles by analytical means into a shape such that modern numerical methods can successfully be applied.For this purpose the Cook-Schroeck Formalism is taken as starting point.This includes the use of the occupation number representation.It is shown that the N -particle Hamiltonian is determined in a canonical way by a fictional 2particle Hamiltonian.A special approximation of this 2-particle operator delivers an approximation of the N -particle Hamiltonian, which is the orthogonal sum of finite dimensional operators.A complete classification of the matrices of these operators is given.Finally the method presented here is formulated as a work program for practical applications.The connection with other methods for solving the same problem is discussed.