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:2509.06241 · SciPost Physics Core

Site basis excitation Ansatz for matrix product states

Steven R. White

Published Apr 8, 2026• 0 citations
arXivHTMLPDF

Abstract

We introduce a simple and efficient variation of the tangent-space excitation Ansatz used to compute elementary excitation spectra of one-dimensional quantum lattice systems using matrix product states (MPS). A small basis for the excitation tensors is formed based on a single diagonalization analogous to a single site DMRG step but for multiple states. Once overlap and Hamiltonian matrix elements are found, obtaining the excitation for any momentum only requires diagonalization of a tiny matrix, akin to a non-orthogonal band-theory diagonalization. The approach is based on an infinite MPS description of the ground state, and we introduce an extremely simple alternative to variational uniform matrix product states (VUMPS) based on finite system DMRG. For the S=1 S = 1 Heisenberg chain, our method—site basis excitation Ansatz (SBEA)—efficiently produces the one-magnon dispersion with high accuracy. We also examine the role of MPS gauge choices, finding that not imposing a gauge condition—leaving the basis nonorthogonal—is crucial for the approach, whereas imposing a left-orthonormal gauge (as in prior work) severely hampers convergence. We also show how one can construct Wannier excitations, analogous to the Wannier functions of band theory, where one Wannier excitation, translated to all sites, can reconstruct the single magnon modes exactly for all momenta.

DOI
10.21468/scipostphyscore.9.2.020

Related papers

Accurate variational electronic structure calculations with the density matrix renormalization group

Sebastian Wouters

During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS controls the size of the corner of the many-body Hilbert space that can be reached. Whereas the MPS ansatz will only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for other finite-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. DMRG and Hartree-Fock theory have an analogous structure. The former can be interpreted as a self-consistent mean-field theory in the DMRG lattice sites, and the latter in the particles. It is possible to build upon this analogy to introduce post-DMRG methods. Based on an approximate MPS, these methods provide improved ansätze for the ground state, as well as for excitations. Exponentiation of the single-particle (single-site) excitations for a Slater determinant (an MPS with open boundary conditions) leads to the Thouless theorem for Hartree-Fock theory (DMRG), an explicit nonredundant parameterization of the entire manifold of Slater determinants (MPS wavefunctions). This gives rise to the configuration interaction expansion for DMRG. The Hubbard-Stratonovich transformation lies at the basis of auxiliary field quantum Monte Carlo for Slater determinants. An analogous transformation for spin-lattice Hamiltonians allows to formulate a promising variant for MPSs.

arXiv:1405.1225•May 6, 2014•3 citations

Efficient matrix product state methods for extracting spectral information on rings and cylinders

Maarten Van Damme, Robijn Vanhove, Jutho Haegeman +2 more

Based on the matrix product state (MPS) formalism, we introduce an ansatz for capturing excited states in finite systems with open boundary conditions, providing a very efficient method for computing, e.g., the spectral gap of quantum spin chains. This method can be straightforwardly implemented on top of an existing density-matrix renormalization group or MPS ground-state code. Although this approach is built on open-boundary MPSs, we also apply it to systems with periodic boundary conditions. Despite the explicit breaking of translation symmetry by the MPS representation, we show that momentum emerges as a good quantum number and can be exploited for labeling excitations on top of MPS ground states. We apply our method to the critical Ising chain on a ring and the classical Potts model on a cylinder. Finally, we apply the same idea to compute excitation spectra for 2D quantum systems on infinite cylinders. Again, despite the explicit breaking of translation symmetry in the periodic direction, we recover momentum as a good quantum number for labeling excitations. We apply this method to the 2D transverse-field Ising model and the half-filled Hubbard model; for the latter, we obtain accurate results for, e.g., the hole dispersion for cylinder circumferences up to eight sites.

arXiv:2102.10982•Physical review. B./Physical review. B•Sep 21, 2021•36 citations

Excitation spectra and rank tomography of finite MPS tangent spaces

Otto T. P. Schmidt, Iacopo Carusotto

We formulate the matrix product state (MPS) tangent-space excitation construction for finite, non-uniform systems with open boundary conditions, using the smooth full-rank stratum of the MPS variety as the variational manifold. The resulting linear tangent ansatz yields a projected-Hamiltonian eigenproblem for approximating excitation spectra. We further introduce a rank tomography that characterizes the particle-sector expressivity of the MPS tangent space. For number-conserving systems, we resolve the Schmidt ranks of reference states by particle number and derive an explicit relation between the resulting rank profile and the dimensions of the tangent-space sectors. This allows sector completeness and parametric deficiency to be determined directly from the reference state, without explicitly constructing a tangent basis, and provides a direct diagnostic of the sectorwise expressivity of the MPS excitation ansatz. We benchmark the finite-system construction on Bose--Hubbard chains against exact diagonalization, finding accurate low-lying excitation branches while identifying sector-dependent limitations of the linear tangent ansatz.

cond-mat.quant-gasCross-listedarXiv:2607.05269•Jul 7, 2026•0 citations

Matrix product wave function of the ground state and elementary excitations in the spin- 12 chain

Jintae Kim, Minsoo Kim, Pramod Padmanabhan +2 more

We present a variational matrix product state (vMPS) for the ground state of the spin-1/2 Heisenberg model. The MPS effectively organizes the various dimer configurations, in faithful reflection of the resonating valence bond picture of the spin liquid, with the energy only 0.024% higher than the exact value given by Bethe ansatz. Building on the ground-state vMPS, the one-spin wave function is constructed in a simple manner with the dispersion that matches well with the exact spectrum. The vMPS scheme is applied to the family of Hamiltonian extrapolating between the Heisenberg model and the Majumdar-Ghosh model.

arXiv:2011.02625•Physical review. B./Physical review. B•Mar 29, 2021•0 citations

Finite-Element Matrix Product States for Continuum Models in One Dimension

Akshay Shankar, Karel Van Acoleyen, Jutho Haegeman

We present a matrix product state framework for simulating one-dimensional quantum many-body systems in the continuum using non-orthogonal single-particle basis sets. By mapping the physical problem to an auxiliary computational space, we show that the resulting many-body overlap operator can be efficiently encoded as a matrix product operator for sufficiently localized orbitals, thereby generalizing a construction that first appeared in [arXiv:2405.10285]. This construction recasts the variational ground-state search into a generalized eigenvalue problem, which can be solved using a generalized density matrix renormalization group algorithm. As a primary application, we employ a first-order finite-element expansion to study the ground state properties of the Lieb-Liniger gas in the presence of inhomogeneities. This approach also provides a natural setting for exactly refining the lattice, thereby enabling multigrid optimization strategies for matrix product states.

quant-pharXiv:2606.14873•Jun 16, 2026•0 citations

S Matrix from Matrix Product States

Laurens Vanderstraeten, Jutho Haegeman, Tobias J. Osborne +1 more

We use the matrix product state formalism to construct stationary scattering states of elementary excitations in generic one-dimensional quantum lattice systems. Our method is applied to the spin-1 Heisenberg antiferromagnet, for which we calculate the full magnon-magnon S matrix for arbitrary momenta and spin, the two-particle contribution to the spectral function, and higher order corrections to the magnetization curve. As our method provides an accurate microscopic representation of the interaction between elementary excitations, we envisage the description of low-energy dynamics of one-dimensional spin chains in terms of these particlelike excitations.

arXiv:1312.6793•Physical Review Letters•Jun 25, 2014•32 citations
We introduce a simple and efficient variation of the tangent-space excitation Ansatz used to compute elementary excitation spectra of one-dimensional quantum lattice systems using matrix product states (MPS). A small basis for the excitation tensors is formed based on a single diagonalization analogous to a single site DMRG step but for multiple states. Once overlap and Hamiltonian matrix elements are found, obtaining the excitation for any momentum only requires diagonalization of a tiny matrix, akin to a non-orthogonal band-theory diagonalization. The approach is based on an infinite MPS description of the ground state, and we introduce an extremely simple alternative to variational uniform matrix product states (VUMPS) based on finite system DMRG. For the S=1 S = 1 Heisenberg chain, our method—site basis excitation Ansatz (SBEA)—efficiently produces the one-magnon dispersion with high accuracy. We also examine the role of MPS gauge choices, finding that not imposing a gauge condition—leaving the basis nonorthogonal—is crucial for the approach, whereas imposing a left-orthonormal gauge (as in prior work) severely hampers convergence. We also show how one can construct Wannier excitations, analogous to the Wannier functions of band theory, where one Wannier excitation, translated to all sites, can reconstruct the single magnon modes exactly for all momenta.
During the past 15 years, the density matrix renormalization group (DMRG) has become increasingly important for ab initio quantum chemistry. The underlying matrix product state (MPS) ansatz is a low-rank decomposition of the full configuration interaction tensor. The virtual dimension of the MPS controls the size of the corner of the many-body Hilbert space that can be reached. Whereas the MPS ansatz will only yield an efficient description for noncritical one-dimensional systems, it can still be used as a variational ansatz for other finite-size systems. Rather large virtual dimensions are then required. The two most important aspects to reduce the corresponding computational cost are a proper choice and ordering of the active space orbitals, and the exploitation of the symmetry group of the Hamiltonian. By taking care of both aspects, DMRG becomes an efficient replacement for exact diagonalization in quantum chemistry. DMRG and Hartree-Fock theory have an analogous structure. The former can be interpreted as a self-consistent mean-field theory in the DMRG lattice sites, and the latter in the particles. It is possible to build upon this analogy to introduce post-DMRG methods. Based on an approximate MPS, these methods provide improved ansätze for the ground state, as well as for excitations. Exponentiation of the single-particle (single-site) excitations for a Slater determinant (an MPS with open boundary conditions) leads to the Thouless theorem for Hartree-Fock theory (DMRG), an explicit nonredundant parameterization of the entire manifold of Slater determinants (MPS wavefunctions). This gives rise to the configuration interaction expansion for DMRG. The Hubbard-Stratonovich transformation lies at the basis of auxiliary field quantum Monte Carlo for Slater determinants. An analogous transformation for spin-lattice Hamiltonians allows to formulate a promising variant for MPSs.
Based on the matrix product state (MPS) formalism, we introduce an ansatz for capturing excited states in finite systems with open boundary conditions, providing a very efficient method for computing, e.g., the spectral gap of quantum spin chains. This method can be straightforwardly implemented on top of an existing density-matrix renormalization group or MPS ground-state code. Although this approach is built on open-boundary MPSs, we also apply it to systems with periodic boundary conditions. Despite the explicit breaking of translation symmetry by the MPS representation, we show that momentum emerges as a good quantum number and can be exploited for labeling excitations on top of MPS ground states. We apply our method to the critical Ising chain on a ring and the classical Potts model on a cylinder. Finally, we apply the same idea to compute excitation spectra for 2D quantum systems on infinite cylinders. Again, despite the explicit breaking of translation symmetry in the periodic direction, we recover momentum as a good quantum number for labeling excitations. We apply this method to the 2D transverse-field Ising model and the half-filled Hubbard model; for the latter, we obtain accurate results for, e.g., the hole dispersion for cylinder circumferences up to eight sites.
We formulate the matrix product state (MPS) tangent-space excitation construction for finite, non-uniform systems with open boundary conditions, using the smooth full-rank stratum of the MPS variety as the variational manifold. The resulting linear tangent ansatz yields a projected-Hamiltonian eigenproblem for approximating excitation spectra. We further introduce a rank tomography that characterizes the particle-sector expressivity of the MPS tangent space. For number-conserving systems, we resolve the Schmidt ranks of reference states by particle number and derive an explicit relation between the resulting rank profile and the dimensions of the tangent-space sectors. This allows sector completeness and parametric deficiency to be determined directly from the reference state, without explicitly constructing a tangent basis, and provides a direct diagnostic of the sectorwise expressivity of the MPS excitation ansatz. We benchmark the finite-system construction on Bose--Hubbard chains against exact diagonalization, finding accurate low-lying excitation branches while identifying sector-dependent limitations of the linear tangent ansatz.
We present a variational matrix product state (vMPS) for the ground state of the spin-1/2 Heisenberg model. The MPS effectively organizes the various dimer configurations, in faithful reflection of the resonating valence bond picture of the spin liquid, with the energy only 0.024% higher than the exact value given by Bethe ansatz. Building on the ground-state vMPS, the one-spin wave function is constructed in a simple manner with the dispersion that matches well with the exact spectrum. The vMPS scheme is applied to the family of Hamiltonian extrapolating between the Heisenberg model and the Majumdar-Ghosh model.
We present a matrix product state framework for simulating one-dimensional quantum many-body systems in the continuum using non-orthogonal single-particle basis sets. By mapping the physical problem to an auxiliary computational space, we show that the resulting many-body overlap operator can be efficiently encoded as a matrix product operator for sufficiently localized orbitals, thereby generalizing a construction that first appeared in [arXiv:2405.10285]. This construction recasts the variational ground-state search into a generalized eigenvalue problem, which can be solved using a generalized density matrix renormalization group algorithm. As a primary application, we employ a first-order finite-element expansion to study the ground state properties of the Lieb-Liniger gas in the presence of inhomogeneities. This approach also provides a natural setting for exactly refining the lattice, thereby enabling multigrid optimization strategies for matrix product states.
We use the matrix product state formalism to construct stationary scattering states of elementary excitations in generic one-dimensional quantum lattice systems. Our method is applied to the spin-1 Heisenberg antiferromagnet, for which we calculate the full magnon-magnon S matrix for arbitrary momenta and spin, the two-particle contribution to the spectral function, and higher order corrections to the magnetization curve. As our method provides an accurate microscopic representation of the interaction between elementary excitations, we envisage the description of low-energy dynamics of one-dimensional spin chains in terms of these particlelike excitations.