Representability conditions on the one- and two-particle density matrix for fermion systems are formulated by means of Grassmann integrals. A positivity condition for a certain kind of Grassmann integral is established which, in turn, induces the well-known G-, P- and Q-Conditions of quantum chemistry by an appropriate choice of the integrand. Similarly, the T1- and T2-Conditions are derived. Furthermore, quasifree Grassmann states are introduced and, for every operator γ ̃ ∈ H⊕H with 0 ≤ γ ̃ ≤ 1, the existence of a unique quasifree Grassmann state whose one-particle density matrix is γ ̃ is shown.Representability conditions on the one- and two-particle density matrix for fermion systems are formulated by means of Grassmann integrals. A positivity condition for a certain kind of Grassmann integral is established which, in turn, induces the well-known G-, P- and Q-Conditions of quantum chemistry by an appropriate choice of the integrand. Similarly, the T1- and T2-Conditions are derived. Furthermore, quasifree Grassmann states are introduced and, for every operator γ ̃ ∈ H⊕H with 0 ≤ γ ̃ ≤ 1, the existence of a unique quasifree Grassmann state whose one-particle density matrix is γ ̃ is shown.

Aug 14, 20161 citation

Generalized One-Particle Density Matrices and Quasifree States

Volker Bach, Sébastien Breteaux, Knörr, Hans Konrad +1 more

In the spirit of the generalized one-particle density matrix for fermions, we introduce generalized one- and two-particle density matrices to state representability conditions up to second order for boson systems without assuming particle number-conservation. Furthermore, we show for both particle species that, for a semibounded Hamiltonian, the in?mum of the variation of the energy functional w.r.t quasifree states coincides with the one of a variation over pure quasifree states. Moreover, it is proven for fermions that only pure quasifree states have a generalized 1-pdm that is a projection, and a similar statement for bosons.In the spirit of the generalized one-particle density matrix for fermions, we introduce generalized one- and two-particle density matrices to state representability conditions up to second order for boson systems without assuming particle number-conservation. Furthermore, we show for both particle species that, for a semibounded Hamiltonian, the in?mum of the variation of the energy functional w.r.t quasifree states coincides with the one of a variation over pure quasifree states. Moreover, it is proven for fermions that only pure quasifree states have a generalized 1-pdm that is a projection, and a similar statement for bosons.

arXiv:1304.7995Apr 30, 20134 citations

Density matrix of interacting boson-fermion systems as functional integrals in the holomorphic representation

J. Florencio, Bernard Albert Goodman

We formulate the density matrix of many-body systems as functional integrals in the holomorphic representation, similar to the S-matrix formulation in field theory. Symmetry and antisymmetry requirements are built into the integration variables: c-numbers for bosons and Grassmann numbers for fermions. The integrals have well-defined normalization. They yield first-order differential equations for semiclassical extremal configurations and corrections to it, and do not require periodicity conditions on the individual integration paths, unlike the formulations found in the literature. We present some applications to simple boson and fermion systems.We formulate the density matrix of many-body systems as functional integrals in the holomorphic representation, similar to the S-matrix formulation in field theory. Symmetry and antisymmetry requirements are built into the integration variables: c-numbers for bosons and Grassmann numbers for fermions. The integrals have well-defined normalization. They yield first-order differential equations for semiclassical extremal configurations and corrections to it, and do not require periodicity conditions on the individual integration paths, unlike the formulations found in the literature. We present some applications to simple boson and fermion systems.

Physical review. B, Condensed matterSep 15, 198618 citations

Pure- N -representability conditions of two-fermion reduced density matrices

David A. Mazziotti

We derive necessary conditions for any two-fermion reduced density matrix (2-RDM) to be representable by a pure $N$ -fermion density matrix $\mathrm{\ensuremath{\Psi}}{\mathrm{\ensuremath{\Psi}}}^{*}$ where $\mathrm{\ensuremath{\Psi}}$ is the wave function. These pure $N$ -representability conditions of the 2-RDM are important because they provide stringent constraints beyond those from the Pauli and the generalized Pauli constraints on the structure of many-fermion 2-RDMs and their wave functions. The pure 2-RDM conditions are derived as generalized Pauli constraints on effective one-fermion reduced density matrices (1-RDMs) generated by the removal or addition of a fermion from the wave function. Computationally, we show for four-electron molecules that the derived pure $N$ -representability conditions are nontrivially active for exact ground-state 2-RDMs and that they provide significant restrictions beyond the D, Q, and G ensemble $N$ -representability conditions. Constraints on higher-order $p$ -RDMs where $p>2$ are derived in a similar fashion. The constraints have potentially significant applications to computing strongly correlated many-fermion states with enhanced accuracy and decreased computational complexity.We derive necessary conditions for any two-fermion reduced density matrix (2-RDM) to be representable by a pure $N$-fermion density matrix $\mathrm{\ensuremath{\Psi}}{\mathrm{\ensuremath{\Psi}}}^{*}$ where $\mathrm{\ensuremath{\Psi}}$ is the wave function. These pure $N$-representability conditions of the 2-RDM are important because they provide stringent constraints beyond those from the Pauli and the generalized Pauli constraints on the structure of many-fermion 2-RDMs and their wave functions. The pure 2-RDM conditions are derived as generalized Pauli constraints on effective one-fermion reduced density matrices (1-RDMs) generated by the removal or addition of a fermion from the wave function. Computationally, we show for four-electron molecules that the derived pure $N$-representability conditions are nontrivially active for exact ground-state 2-RDMs and that they provide significant restrictions beyond the D, Q, and G ensemble $N$-representability conditions. Constraints on higher-order $p$-RDMs where $p>2$ are derived in a similar fashion. The constraints have potentially significant applications to computing strongly correlated many-fermion states with enhanced accuracy and decreased computational complexity.

Physical Review ASep 29, 201667 citations

Reduction of the N -Particle Variational Problem

Claude Garrod, Jerome K. Percus

A variational method is presented which is applicable to N-particle boson or fermion systems with two-body interactions. For these systems the energy may be expressed in terms of the two-particle density matrix: Γ(1, 2 | 1′, 2′)=(Ψ |a2+a1+a1′a2′| Ψ). In order to have the variational equation: δE/δΓ = 0 yield the correct ground-state density matrix one must restrict Γ to the set of density matrices which are actually derivable from N-particle boson (or fermion) systems. Subsidiary conditions are presented which are necessary and sufficient to insure that Γ is so derivable. These conditions are of a form which render them unsuited for practical application. However the following necessary (but not sufficient) conditions are shown by some applications to yield good results: It is proven that if Γ(1, 2 | 1′, 2′) and γ(1 | 1′) are the two-particle and one-particle density matrices of an N-particle system [normalized by tr Γ = N(N − 1) and trγ = N] then the associated operator: G(1,2 | 1′,2′)=δ(1−1′)γ(2 | 2′)+σ Γ(1′,2 | 1,2′)−γ(2 | 1)γ(1′ | 2′) is a nonnegative operator. [Here σ is + 1 or − 1 for bosons or fermions respectively.]A variational method is presented which is applicable to N-particle boson or fermion systems with two-body interactions. For these systems the energy may be expressed in terms of the two-particle density matrix: Γ(1, 2 | 1′, 2′)=(Ψ |a2+a1+a1′a2′| Ψ). In order to have the variational equation: δE/δΓ = 0 yield the correct ground-state density matrix one must restrict Γ to the set of density matrices which are actually derivable from N-particle boson (or fermion) systems. Subsidiary conditions are presented which are necessary and sufficient to insure that Γ is so derivable. These conditions are of a form which render them unsuited for practical application. However the following necessary (but not sufficient) conditions are shown by some applications to yield good results: It is proven that if Γ(1, 2 | 1′, 2′) and γ(1 | 1′) are the two-particle and one-particle density matrices of an N-particle system [normalized by tr Γ = N(N − 1) and trγ = N] then the associated operator: G(1,2 | 1′,2′)=δ(1−1′)γ(2 | 2′)+σ Γ(1′,2 | 1,2′)−γ(2 | 1)γ(1′ | 2′) is a nonnegative operator. [Here σ is + 1 or − 1 for bosons or fermions respectively.]

Journal of Mathematical PhysicsDec 1, 1964477 citations

N‐Representability conditions generated by a one‐particle grassmann factor of an antisymmetric function

Hubert Grudziński

Abstract N‐representability conditions for a two‐particle density operator implied by positive‐semidefiniteness of the projection operator PN+1(ϕ1 Λ ΨN) are derived and discussed. The operator PN+1(ϕ1 Λ ΨN) projects onto an (N + 1)‐particle antisymmetric function ϕ1 Λ ΨN, the Grassmann product of a one‐particle factor ϕ1 and an N‐particle factor ΨN. The polar subcone 𝒫2N(g, q) to the set of N‐representable two‐particle density operators 𝒫2N which corresponds to these conditions is found. It is shown that its extreme rays belong to two orbits for the action of the unitary group of transformations in one‐particle Hilbert space. The facial structure of the convex set 𝒫2N exposed by elements of 𝒫2N(g, q) is analyzed. An example of the operator that changes the structure of its bottom eigenspace when the number of fermions N surpasses a certain value is noted. A new approach to the diagonal conditions for N‐representability is found. It consists of the decomposition of the N‐particle antisymmetric identity operator onto the mutually orthogonal projection operators.Abstract N‐representability conditions for a two‐particle density operator implied by positive‐semidefiniteness of the projection operator PN+1(ϕ1 Λ ΨN) are derived and discussed. The operator PN+1(ϕ1 Λ ΨN) projects onto an (N + 1)‐particle antisymmetric function ϕ1 Λ ΨN, the Grassmann product of a one‐particle factor ϕ1 and an N‐particle factor ΨN. The polar subcone 𝒫2N(g, q) to the set of N‐representable two‐particle density operators 𝒫2N which corresponds to these conditions is found. It is shown that its extreme rays belong to two orbits for the action of the unitary group of transformations in one‐particle Hilbert space. The facial structure of the convex set 𝒫2N exposed by elements of 𝒫2N(g, q) is analyzed. An example of the operator that changes the structure of its bottom eigenspace when the number of fermions N surpasses a certain value is noted. A new approach to the diagonal conditions for N‐representability is found. It consists of the decomposition of the N‐particle antisymmetric identity operator onto the mutually orthogonal projection operators.

International Journal of Quantum ChemistryJun 1, 19855 citations

We derive necessary conditions for any two-fermion reduced density matrix (2-RDM) to be representable by a pure

N

-fermion density matrix $\mathrm{\ensuremath{\Psi}}{\mathrm{\ensuremath{\Psi}}}^{*}$ where $\mathrm{\ensuremath{\Psi}}$ is the wave function. These pure

N

-representability conditions of the 2-RDM are important because they provide stringent constraints beyond those from the Pauli and the generalized Pauli constraints on the structure of many-fermion 2-RDMs and their wave functions. The pure 2-RDM conditions are derived as generalized Pauli constraints on effective one-fermion reduced density matrices (1-RDMs) generated by the removal or addition of a fermion from the wave function. Computationally, we show for four-electron molecules that the derived pure

N

-representability conditions are nontrivially active for exact ground-state 2-RDMs and that they provide significant restrictions beyond the D, Q, and G ensemble

N

-representability conditions. Constraints on higher-order

p

-RDMs where

p>2

are derived in a similar fashion. The constraints have potentially significant applications to computing strongly correlated many-fermion states with enhanced accuracy and decreased computational complexity.