Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Log inSign up
Challenges
Datasets
Workspaces
Papers
Discussions
Leaderboard
Blog
Job Board
Q3AS

© 2026 Aqora Quantum S.A.S.

TermsPrivacyLegal Notice

arXiv:1506.06914

The Coupled Cluster Method and Entanglement

Péter Lévay, Szilvia Nagy, Jānos Pipek, Gábor Sárosi

Published Jun 23, 2015• 1 citation
arXivHTMLPDF

Abstract

The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual SLOCC entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles and triples of non occupied ones. Using the CC parametrization of states in the seven mode case we give a simple formula for the unique SLOCC invariant $\mathcal{J}$. Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by $\mathcal{J}\neq 0$. For this state with entanglement generated by doubles we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes this provides a coarse grained approach to fermionic entanglement.

DOI
10.48550/arxiv.1506.06914

Related papers

The coupled cluster method and entanglement in three fermion systems

Péter Lévay, Szilvia Nagy, Jānos Pipek +1 more

The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual stochastic local operations and classical communication (SLOCC) entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture, entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles, and triples of non-occupied ones. Using the CC parametrization of states in the seven-mode case, we give a simple formula for the unique SLOCC invariant J. Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by J≠0. For this state with entanglement generated by doubles, we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes, this provides a coarse grained approach to fermionic entanglement.

Journal of Mathematical Physics•Jan 1, 2017•2 citations

An Alternative Algebraic Framework for the Simplification of Coupled Cluster Type Expectation Values

Daniel Pape

The Coupled-Cluster (CC) method is one of the most popular and efficient correlation methods in quantum chemistry. \nEspecially the CCSD(T) approximation, which includes single and double excitations by means of the application of the cluster operator \nto a reference determinant and triple excitations via a perturbative treatment, has become a standard tool \nin quantum chemical applications. However, the method is restricted to relatively small system sizes due to its unfavourable scaling (N^7, where N is the number of basis functions applied). \nFor the full treatment of triple excitations the scaling advances to N^8 and every further excitation level increases the exponent by two. \n \nThe goal of this work is to reduce the calculation time for closed shell systems at least by a factor growing with the excitation level for arbitrary truncation levels. \nThis is done by restricting the spatial parts of the spin orbitals and thus treat pairs of spin orbitals on the same footing. The restrictions can be easily constructed \nfor the CCSD model by spin integration. \nThe derivation of the restrictions arising in higher excited case will be done employing \nthe spatial orbital excitation operators E. \n \nIn the first part of this work an algorithm is derived that is capable of the derivation of the energy and amplitude equations for arbitrary excitation levels. In the second part \nan implementation of this algorithm is presented.

•Nov 12, 2013•0 citations

On Coupled Cluster Theory and Beyond

Mohsen Doust Mohammadi

Coupled cluster (CC) theory is the “gold standard” of molecular electronic structure theory, yet the full arc of the subject—from its variational origins in Hartree–Fock theory, through the exponential ansatz and its diagrammatic machinery, to its modern reformulation as a system of polynomial equations on an algebraic variety, its multireference generalizations, and its emerging reincarnation as a quantum circuit—is rarely presented as a single connected narrative. This review builds that narrative completely from first principles and carries it through to today’s research frontier. Starting from the electronic Schrödinger equation, we derive Hartree–Fock theory, second quantization, and Wick’s theorem; construct the coupled cluster singles-and-doubles (CCSD) equations via the similarity-transformed Hamiltonian; and show how these same equations reappear, verbatim, as a truncated eigenvalue problem on a projective variety generalizing the Grassmannian, with a computable CC degree controlling the number of solutions. We then develop the perturbative triples correction CCSD(T), the linear-response equationof-motion (EOM-CC) framework for excited, ionized, and electron-attached states, the effective-Hamiltonian formalism underlying multireference coupled cluster theory and its notorious intruder-state problem, and the unitary coupled cluster (UCC) ansatz that restores the variational principle at the cost of an infinite operator expansion—tamed, on a quantum computer, by Trotterization and the variational quantum eigensolver. We close with a synthesis of what is rigorously known about the resulting nonlinear equations, a map of directions deliberately left out of scope, and an assessment of the open question of quantum advantage in this domain. Every claim is stated formally, with a full statement and proof or proof sketch, and cited to its origin; the computational cost of every method is compared explicitly throughout.

•Sep 8, 2026•0 citations

Four-qubit pure states as fermionic states

Lin Chen, Dragomir Ž. Ðoković, Markus Grassl +1 more

The embedding of the $n$-qubit space into the $n$-fermion space with $2n$ modes is a widely used method in studying various aspects of these systems. This simple mapping raises a crucial question: Does the embedding preserve the entanglement structure? It is known that the answer is affirmative for $n=2$ and $n=3$. That is, under either local unitary (LU) operations or with respect to stochastic local operations and classical communication (SLOCC), there is a one-to-one correspondence between the two- (or three)-qubit orbits and the two- (or three)-fermion orbits with four (or six) modes. However, these results do not generalize as the mapping from the $n$-qubit orbits to the $n$-fermion orbits with $2n$ modes is no longer surjective for $n>3$. Here we consider the case of $n=4$. We show that, surprisingly, the mapping of orbits from qubits to fermions is injective under SLOCC, and a similar result holds under LU for generic orbits. As a by-product, we obtain a complete answer to the problem of SLOCC equivalence of pure four-qubit states.

arXiv:1309.0791•Physical Review A•Nov 11, 2013•19 citations

Combining coupled-cluster and perturbative expansions through intermediate Hamiltonians: Theory and application to 1D and 2D spin lattices

Beatriz Miguel, Jean‐Paul Malrieu

Using the perturbative expansion of the wave function from a single determinantal reference, it is possible to define a genealogical hierarchy of model spaces. The corresponding configuration-interaction matrices are dressed in the frame of intermediate Hamiltonian theory from estimates of the coefficients of the outer space determinants, which may take a coupled cluster (CC) or a perturbative form. The deviations from the additivity of transition energies are taken into account as a modification of coupled-cluster amplitudes, and higher-order exclusion-principle-violating corrections are introduced. The resulting equations relative to the first and second generations are applied to anisotropic Heisenberg Hamiltonians for one-dimensional and square two-dimensional spin lattices. The results show the efficiency of the method, which gives as accurate results with adjacent two-body operators as the traditional CC expansion with local four-body operators. With local four-body operators we obtain results comparable to those obtained with local six-body operators in normal CC treatments. \textcopyright{} 1996 The American Physical Society.

Physical review. B, Condensed matter•Jul 15, 1996•7 citations

Higher excitations in coupled-cluster theory

Mihály Kállay, Péter R. Śurján

The viability of treating higher excitations in coupled-cluster theory is discussed. An algorithm is presented for solving coupled-cluster (CC) equations which can handle any excitation. Our method combines the formalism of diagrammatic many-body perturbation theory and string-based configuration interaction (CI). CC equations are explicitly put down in terms of antisymmetrized diagrams and a general method is proposed for the factorization of the corresponding algebraic expressions. Contractions between cluster amplitudes and intermediates are evaluated by a string-based algorithm. In contrast to our previous developments [J. Chem. Phys. 113, 1359 (2000)] the operation count of this new method scales roughly as the (2n+2)nd power of the basis set size where n is the highest excitation in the cluster operator. As a by-product we get a completely new CI formalism which is effective for solving both truncated and full CI problems. Generalization for approximate CC models as well as multireference cases is also discussed.

The Journal of Chemical Physics•Aug 15, 2001•754 citations
The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual SLOCC entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles and triples of non occupied ones. Using the CC parametrization of states in the seven mode case we give a simple formula for the unique SLOCC invariant J\mathcal{J}J. Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by J≠0\mathcal{J}\neq 0J=0. For this state with entanglement generated by doubles we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes this provides a coarse grained approach to fermionic entanglement.
The Coupled Cluster (CC) and full CI expansions are studied for three fermions with six and seven modes. Surprisingly the CC expansion is tailor made to characterize the usual stochastic local operations and classical communication (SLOCC) entanglement classes. It means that the notion of a SLOCC transformation shows up quite naturally as a one relating the CC and CI expansions, and going from the CI expansion to the CC one is equivalent to obtaining a form for the state where the structure of the entanglement classes is transparent. In this picture, entanglement is characterized by the parameters of the cluster operators describing transitions from occupied states to singles, doubles, and triples of non-occupied ones. Using the CC parametrization of states in the seven-mode case, we give a simple formula for the unique SLOCC invariant J. Then we consider a perturbation problem featuring a state from the unique SLOCC class characterized by J≠0. For this state with entanglement generated by doubles, we investigate the phenomenon of changing the entanglement type due to the perturbing effect of triples. We show that there are states with real amplitudes such that their entanglement encoded into configurations of clusters of doubles is protected from errors generated by triples. Finally we put forward a proposal to use the parameters of the cluster operator describing transitions to doubles for entanglement characterization. Compared to the usual SLOCC classes, this provides a coarse grained approach to fermionic entanglement.
The Coupled-Cluster (CC) method is one of the most popular and efficient correlation methods in quantum chemistry. \nEspecially the CCSD(T) approximation, which includes single and double excitations by means of the application of the cluster operator \nto a reference determinant and triple excitations via a perturbative treatment, has become a standard tool \nin quantum chemical applications. However, the method is restricted to relatively small system sizes due to its unfavourable scaling (N^7, where N is the number of basis functions applied). \nFor the full treatment of triple excitations the scaling advances to N^8 and every further excitation level increases the exponent by two. \n \nThe goal of this work is to reduce the calculation time for closed shell systems at least by a factor growing with the excitation level for arbitrary truncation levels. \nThis is done by restricting the spatial parts of the spin orbitals and thus treat pairs of spin orbitals on the same footing. The restrictions can be easily constructed \nfor the CCSD model by spin integration. \nThe derivation of the restrictions arising in higher excited case will be done employing \nthe spatial orbital excitation operators E. \n \nIn the first part of this work an algorithm is derived that is capable of the derivation of the energy and amplitude equations for arbitrary excitation levels. In the second part \nan implementation of this algorithm is presented.
Coupled cluster (CC) theory is the “gold standard” of molecular electronic structure theory, yet the full arc of the subject—from its variational origins in Hartree–Fock theory, through the exponential ansatz and its diagrammatic machinery, to its modern reformulation as a system of polynomial equations on an algebraic variety, its multireference generalizations, and its emerging reincarnation as a quantum circuit—is rarely presented as a single connected narrative. This review builds that narrative completely from first principles and carries it through to today’s research frontier. Starting from the electronic Schrödinger equation, we derive Hartree–Fock theory, second quantization, and Wick’s theorem; construct the coupled cluster singles-and-doubles (CCSD) equations via the similarity-transformed Hamiltonian; and show how these same equations reappear, verbatim, as a truncated eigenvalue problem on a projective variety generalizing the Grassmannian, with a computable CC degree controlling the number of solutions. We then develop the perturbative triples correction CCSD(T), the linear-response equationof-motion (EOM-CC) framework for excited, ionized, and electron-attached states, the effective-Hamiltonian formalism underlying multireference coupled cluster theory and its notorious intruder-state problem, and the unitary coupled cluster (UCC) ansatz that restores the variational principle at the cost of an infinite operator expansion—tamed, on a quantum computer, by Trotterization and the variational quantum eigensolver. We close with a synthesis of what is rigorously known about the resulting nonlinear equations, a map of directions deliberately left out of scope, and an assessment of the open question of quantum advantage in this domain. Every claim is stated formally, with a full statement and proof or proof sketch, and cited to its origin; the computational cost of every method is compared explicitly throughout.
The embedding of the nnn-qubit space into the nnn-fermion space with 2n2n2n modes is a widely used method in studying various aspects of these systems. This simple mapping raises a crucial question: Does the embedding preserve the entanglement structure? It is known that the answer is affirmative for n=2n=2n=2 and n=3n=3n=3. That is, under either local unitary (LU) operations or with respect to stochastic local operations and classical communication (SLOCC), there is a one-to-one correspondence between the two- (or three)-qubit orbits and the two- (or three)-fermion orbits with four (or six) modes. However, these results do not generalize as the mapping from the nnn-qubit orbits to the nnn-fermion orbits with 2n2n2n modes is no longer surjective for n>3n>3n>3. Here we consider the case of n=4n=4n=4. We show that, surprisingly, the mapping of orbits from qubits to fermions is injective under SLOCC, and a similar result holds under LU for generic orbits. As a by-product, we obtain a complete answer to the problem of SLOCC equivalence of pure four-qubit states.
Using the perturbative expansion of the wave function from a single determinantal reference, it is possible to define a genealogical hierarchy of model spaces. The corresponding configuration-interaction matrices are dressed in the frame of intermediate Hamiltonian theory from estimates of the coefficients of the outer space determinants, which may take a coupled cluster (CC) or a perturbative form. The deviations from the additivity of transition energies are taken into account as a modification of coupled-cluster amplitudes, and higher-order exclusion-principle-violating corrections are introduced. The resulting equations relative to the first and second generations are applied to anisotropic Heisenberg Hamiltonians for one-dimensional and square two-dimensional spin lattices. The results show the efficiency of the method, which gives as accurate results with adjacent two-body operators as the traditional CC expansion with local four-body operators. With local four-body operators we obtain results comparable to those obtained with local six-body operators in normal CC treatments. \textcopyright{} 1996 The American Physical Society.
The viability of treating higher excitations in coupled-cluster theory is discussed. An algorithm is presented for solving coupled-cluster (CC) equations which can handle any excitation. Our method combines the formalism of diagrammatic many-body perturbation theory and string-based configuration interaction (CI). CC equations are explicitly put down in terms of antisymmetrized diagrams and a general method is proposed for the factorization of the corresponding algebraic expressions. Contractions between cluster amplitudes and intermediates are evaluated by a string-based algorithm. In contrast to our previous developments [J. Chem. Phys. 113, 1359 (2000)] the operation count of this new method scales roughly as the (2n+2)nd power of the basis set size where n is the highest excitation in the cluster operator. As a by-product we get a completely new CI formalism which is effective for solving both truncated and full CI problems. Generalization for approximate CC models as well as multireference cases is also discussed.