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Physica B Condensed Matter

Centro-symmetric many-body Hamiltonians investigated with number-conserving operator equivalences and rotational symmetries

J.M. Dixon, Jack A. Tuszyński

Published Sep 1, 1999• 0 citations
Publisher
DOI
10.1016/s0921-4526(99)00136-2

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The one- and two-body components of a centro symmetric Hamiltonian for a free ion taken as an example are cast into useful forms utilising equivalences based on the rotational properties of double tensor operators. Second-quantised number-conserving pairs may be expressed in terms of spin and orbital operators following the work of Stevens. The final result is expressed in a useful diagonal form in spin and orbital space by equating two-body matrix elements. (C) 1999 Elsevier Science B.V. All rights reserved.

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The one- and two-body components of a centro symmetric Hamiltonian for a free ion taken as an example are cast into useful forms utilising equivalences based on the rotational properties of double tensor operators. Second-quantised number-conserving pairs may be expressed in terms of spin and orbital operators following the work of Stevens. The final result is expressed in a useful diagonal form in spin and orbital space by equating two-body matrix elements. (C) 1999 Elsevier Science B.V. All rights reserved.
Quantum algorithms for quantum chemistry and other many-body fermionic systems work by expressing the Hamiltonian in a basis of qubits and fragmenting the Hamiltonian into a sum of products of Pauli operators whose exponentials are easily encoded on a quantum device. Applying the product of exponentials, known as Trotterization, leads to an error associated with the non-commutativity of operators. This error can lead to breaking the symmetries of the Hamiltonian because the fragments are not symmetry conserving in general. Nonetheless, many algorithms for time evolution rely on Trotterization, including time evolution and quantum phase estimation. We show that we can express the Hamiltonian in terms of Hermitian excitation operators which map to sums of commuting Pauli strings for any encoding and conserve symmetries corresponding to Abelian groups of symmetry operators. Symmetries corresponding to non-Abelian groups, on the other hand, are not fully conserved by Trotterized Hermitian excitation operators, so we developed ``operator kirigami'' to cut the sum of non-commuting operators by orthogonal projection and to fold terms together using unitary rotations. We tested pools of operators for small molecules and basis sets, and found that electron number and spin symmetry conserving pools led to greater errors that decreased for larger molecules and were negated with second-order Trotterization. Our work shows the potential for testing quantum computing algorithms on classical computers by adapting tools used in electronic structure theory with conserved symmetries.
The reach of ab initio many-body theories is rapidly extending over the nuclear chart. However, dealing fully with three-nucleon, possibly four-nucleon, interactions makes the solving of the A-body Schrodinger equation particularly cumbersome, if not impossible beyond a certain nuclear mass. Consequently, ab initio calculations of mid-mass nuclei are typically performed on the basis of the so-called normal-ordered two-body (NO2B) approximation that captures dominant effects of three-nucleon forces while effectively working with two-nucleon operators. A powerful idea currently employed to extend ab initio calculations to open-shell nuclei consists of expanding the exact solution of the A-body Schrodinger equation while authorizing the approximate solution to break symmetries of the Hamiltonian. In this context, operators are normal ordered with respect to a symmetry-breaking reference state such that proceeding to a naive truncation may lead to symmetry-breaking approximate operators. The purpose of the present work is to design a normal-ordering approximation of operators that is consistent with the symmetries of the Hamiltonian while working in the context of symmetry broken (and potentially restored) methods. Focusing on many-body formalisms in which U(1) global-gauge symmetry associated with particle-number conservation is broken (and potentially restored), a particle-number-conserving normal-orderedk-body (PNOkB) approximation of an arbitrary N-body operator is designed on the basis of Bogoliubov reference states. A numerical test based on particle-number-projected Hartree-Fock-Bogoliubov calculations permits to check the particle-number conserving/violating character of a given approximation to a particle-number conserving operator. The PNOkB approximation of an arbitrary N-body operator is formulated. Based on this systematic approach, it is demonstrated that naive extensions of the normal-ordered two-body (NO2B) approximation employed so far on the basis of symmetry-conserving reference states lead to particle non-conserving operators. Alternatively, the PNOkB procedure is now available to generate particle-number-conserving approximate operators. The formal analysis is validated numerically. Using the presently proposed PNOkB approximation, ab initio calculations based on symmetry-breaking and restored formalisms can be safely performed. The future formulation of an angular-momentum-conserving normal-ordered k-body approximation based on deformed Slater determinant or Bogoliubov reference states is envisioned.