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Physical Review C

Practical formulation of the extended Wick’s theorem and the Onishi formula

Luis Miguel Robledo

Published Dec 1, 1994• 48 citations
Publisher

Abstract

The extended Wick's theorem for fermion operators, which is used to compute matrix elements of an arbitrary operator between two different quasiparticle vacuums, is reformulated to deal with quasiparticle vacuums expanded in a finite single particle basis not closed under the canonical transformation relating them. A new expression for the overlap of those quasiparticle vacuums is also given.

DOI
10.1103/physrevc.50.2874

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In the context of many-body quantum mechanics, one often encounters the need to evaluate expectation values of operators or their matrix elements. For instance, given a Hamiltonian https://www.w3.org/1998/Math/MathML" display="inline"> H ^ , we typically want to evaluate its expectation value, which is the energy of the system, https://www.w3.org/1998/Math/MathML" display="inline"> E = ⟨ H ^ ⟩ . In second quantization, the matrix element of an operator can always be expressed as a vacuum expectation value. This generally yields an expression which is hard to evaluate. Fortunately, a powerful tool to simplify these calculations exists: Wick's theorem. This theorem provides a systematic way to break down expressions involving products of creation and annihilation operators into sums of simpler terms.

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The extended Wick's theorem for fermion operators, which is used to compute matrix elements of an arbitrary operator between two different quasiparticle vacuums, is reformulated to deal with quasiparticle vacuums expanded in a finite single particle basis not closed under the canonical transformation relating them. A new expression for the overlap of those quasiparticle vacuums is also given.
Wick's theorem for the expectation value of an operator between many-particle states is generalized to the case of a homogeneous linear transformation operator Oˆ\^OOˆ, which leaves invariant the 2N2N2N-dimensional linear space composed of the annihilation and the creation operators for the N fermion or boson single-particle basis. Such a transformation generally belongs to the group SO(2N,C)\mathrm{SO}(2N,C)SO(2N,C) for the case of fermion, or the group Sp(2N,C)\mathrm{Sp}(2N,C)Sp(2N,C) for the case of boson. This theorem is applied to derive a reduction theorem for the matrix element of the type $〈\ensuremath{\alpha}|{\ensuremath{\alpha}}_{1}{\ensuremath{\alpha}}_{2}\ensuremath{\cdot}\ensuremath{\cdot}\ensuremath{\cdot}{\ensuremath{\alpha}}_{m}\^O{\ensuremath{\beta}}_{m+1}^{\ifmmode\dagger\else\textdagger\fi{}}{\ensuremath{\beta}}_{m+2}^{\ifmmode\dagger\else\textdagger\fi{}}\ensuremath{\cdot}\ensuremath{\cdot}\ensuremath{\cdot}{\ensuremath{\beta}}_{2n}^{\ifmmode\dagger\else\textdagger\fi{}}|\ensuremath{\beta}〉,$ whose many-quasiparticle states and vacua appearing in both sides are represented in different quasiparticle pictures as indicated by $\ensuremath{\alpha}$ and $\ensuremath{\beta}.$ The reduction formula is useful in calculating any nuclear transition matrix element for the quantum-number projection calculation associated with the constrained Hartree-Fock-Bogoliubov solutions, and also the generator coordinate method with quantum number projection.
Numerical difficulties associated with computing matrix elements of operators between Hartree-Fock-Bogoliubov (HFB) wavefunctions have plagued the development of HFB-based many-body theories for decades. The problem arises from divisions by zero in the standard formulation of the nonorthogonal Wick's theorem in the limit of vanishing HFB overlap. In this Communication, we present a robust formulation of Wick's theorem that stays well-behaved regardless of whether the HFB states are orthogonal or not. This new formulation ensures cancellation between the zeros of the overlap and the poles of the Pfaffian, which appears naturally in fermionic systems. Our formula explicitly eliminates self-interaction, which otherwise causes additional numerical challenges. A computationally efficient version of our formalism enables robust symmetry-projected HFB calculations with the same computational cost as mean-field theories. Moreover, we avoid potentially diverging normalization factors by introducing a robust normalization procedure. The resulting formalism treats even and odd number of particles on equal footing and reduces to Hartree-Fock as a natural limit. As proof of concept, we present a numerically stable and accurate solution to a Jordan-Wigner-transformed Hamiltonian, whose singularities motivated the present work. Our robust formulation of Wick's theorem is a most promising development for methods using quasiparticle vacuum states.
By using the extension of the statistical Wick's theorem (Gaudin's theorem) to deal with generalized statistical density operators (those which can be expressed as the product of and operator carrying out a canonical transformations times a density operator) and using the appropriate limits we are able to rederive in a very simple way the standard generalized Wick's theorem for overlaps of mean-field wave functions. Due to the simplicity of the derivation it is now straightforward to consider more involved cases and some of them are discussed. The present derivation also allows us to obtain general and compact formulas for other particular cases of the generalized Wick theorem involving overlaps of multiquasiparticle excitations of product wave functions. The new expressions allow us to reduce the combinatorial complexity of the standard calculation of the above overlaps.
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder than their orthogonal counterparts. While several different approaches have been developed, these are predominantly derived from the first-quantized generalized Slater-Condon rules and usually require biorthogonal occupied orbitals to be computed for each matrix element. For coupling terms between nonorthogonal excited configurations, a second-quantized approach such as the nonorthogonal Wick's theorem is more desirable, but this fails when the two reference determinants have a zero many-body overlap. In this contribution, we derive an entirely generalized extension to the nonorthogonal Wick's theorem that is applicable to all pairs of determinants with nonorthogonal orbitals. Our approach creates a universal methodology for evaluating any nonorthogonal matrix element and allows Wick's theorem and the generalized Slater-Condon rules to be unified for the first time. Furthermore, we present a simple well-defined protocol for deriving arbitrary coupling terms between nonorthogonal excited configurations. In the case of overlap and one-body operators, this protocol recovers efficient formulas with reduced scaling, promising significant computational acceleration for methods that rely on such terms.
We derive an expression that allows for the unambiguous evaluation of the overlap between two arbitrary quasiparticle vacua, including its sign. Our expression is based on the Pfaffian of a skew-symmetric matrix, extending the overlap formula recently proposed by Robledo [Phys. Rev. C 79, 021302(R) (2009)] to the most general case of quasiparticle vacua, including the one of the overlap between two different blocked nnn-quasiparticle states for either even or odd systems. The powerfulness of the method is illustrated for a few typical matrix elements that appear in realistic angular-momentum-restored generator coordinate method calculations when breaking time-reversal invariance and using the full model space of occupied single-particle states.
In the context of many-body quantum mechanics, one often encounters the need to evaluate expectation values of operators or their matrix elements. For instance, given a Hamiltonian https://www.w3.org/1998/Math/MathML" display="inline"> H ^ , we typically want to evaluate its expectation value, which is the energy of the system, https://www.w3.org/1998/Math/MathML" display="inline"> E = ⟨ H ^ ⟩ . In second quantization, the matrix element of an operator can always be expressed as a vacuum expectation value. This generally yields an expression which is hard to evaluate. Fortunately, a powerful tool to simplify these calculations exists: Wick's theorem. This theorem provides a systematic way to break down expressions involving products of creation and annihilation operators into sums of simpler terms.