Matrix Product State Formalism Research Articles

Terminable Transitions in a Topological Fermionic Ladder.

Interacting fermionic ladders are versatile platforms to study quantum phases of matter, such as different types of Mott insulators. In particular, there are D-Mott and S-Mott states that hold preformed fermion pairs and become paired-fermion liquids upon doping (d wave and s wave, respectively). We show that the D-Mott and S-Mott phases are in fact two facets of the same topological phase and that the transition between them is terminable. These results provide a quantum analog of the well-known terminable liquid-to-gas transition. However, the phenomenology we uncover is even richer, as the order of the transition may alternate between continuous and first order, depending on the interaction details. Most importantly, the terminable transition is robust in the sense that it is guaranteed to appear for weak, but arbitrary couplings. We discuss a minimal model where some analytical insights can be obtained, a generic model where the effect persists; and a model-independent field-theoretical study demonstrating the general phenomenon. The role of symmetry and the edge states is briefly discussed. The numerical results are obtained using the variational uniform matrix-product state (VUMPS) formalism for infinite systems, as well as the density-matrix renormalization group (DMRG) algorithm for finite systems.

Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes.

Current-induced bond rupture is a fundamental process in nanoelectronic architectures, such as molecular junctions, and scanning tunneling microscopy measurements of molecules at surfaces. The understanding of the underlying mechanisms is important for the design of molecular junctions that are stable at higher bias voltages and is a prerequisite for further developments in the field of current-induced chemistry. In this work, we analyze the mechanisms of current-induced bond rupture employing a recently developed method, which combines the hierarchical equations of motion approach in twin space with the matrix product state formalism and allows accurate, fully quantum mechanical simulations of the complex bond rupture dynamics. Extending previous work [Ke et al. J. Chem. Phys. 154, 234702 (2021)], we consider specifically the effect of multiple electronic states and multiple vibrational modes. The results obtained for a series of models of increasing complexity show the importance of vibronic coupling between different electronic states of the charged molecule, which can enhance the dissociation rate at low bias voltages profoundly.

Topological Spin Excitations in Non-Hermitian Spin Chains with a Generalized Kernel Polynomial Algorithm.

Spectral functions of non-Hermitian Hamiltonians can reveal the existence of topologically nontrivial line gaps and the associated topological edge modes. However, the computation of spectral functions in a non-Hermitian many-body system remains an open challenge. Here, we put forward a numerical approach to compute spectral functions of a non-Hermitian many-body Hamiltonian based on the kernel polynomial method and the matrix-product state formalism. We show that the local spectral functions computed with our algorithm reveal topological spin excitations in a non-Hermitian spin model, faithfully reflecting the nontrivial line gap topology in a many-body model. We further show that the algorithm works in the presence of the non-Hermitian skin effect. Our method offers an efficient way to compute local spectral functions in non-Hermitian many-body systems with tensor networks, allowing us to characterize line gap topology in non-Hermitian quantum many-body models.

Entanglement-complexity geometric measure

We propose a class of geometric measures of entanglement for pure states by exploiting the matrix product state formalism. These measures are completely divested from the notion of separability and can be freely tuned as a function of the bond dimension to target states which vary in entanglement complexity. We first demonstrate its value in a toy spin-1 model where, unlike the conventional geometric entanglement, it successfully identifies the AKLT ground state. We then investigate the phase diagram of a Haldane chain with uniaxial and rhombic anisotropies, revealing that our measure can successfully detect all its phases; all of which are invisible to the conventional geometric entanglement. Finally we investigate the disordered spin-$1/2$ Heisenberg model, where we find that differences in our measure can be used as lucrative signatures of the ergodic-localized entanglement transition.

Matrix Product State Formulation of the MCTDH Theory in Local Mode Representations for Anharmonic Potentials.

The matrix product state formulation of the multiconfiguration time-dependent Hartree theory, MPS-MCTDH, reported previously [Kurashige, J. Chem. Phys. 2018, 19, 194114] is extended to realistic anharmonic potentials with n-mode representations beyond the linear vibronic coupling model. For realistic vibrational potentials, the local mode representation should give a more compact representation of the potentials, i.e., lowering the dimensionality of the entanglements, than the normal coordinates, and the MPS-MCTDH formulation should work more efficiently and maintain the accuracy with a small bond dimension of the MPS ansatz. In fact, it was confirmed that the use of the local coordinates made the interaction matrices diagonal dominant and the number of terms in the n-body expansion of the potentials was significantly reduced. The method was applied to the IR spectrum of the CH2O molecule, the zero-point energies, and the vibrational energy redistribution dynamics of polyenes C2nH2n+2. The results showed that the efficiency of the MPS-MCTDH method is significantly accelerated by the use of local coordinates even if the long-range interactions are included in the potential.

Hierarchical equations of motion approach to hybrid fermionic and bosonic environments: Matrix product state formulation in twin space.

We extend the twin-space formulation of the hierarchical equations of motion approach in combination with the matrix product state representation [R. Borrelli, J. Chem. Phys. 150, 234102 (2019)] to nonequilibrium scenarios where the open quantum system is coupled to a hybrid fermionic and bosonic environment. The key ideas used in the extension are a reformulation of the hierarchical equations of motion for the auxiliary density matrices into a time-dependent Schrödinger-like equation for an augmented multi-dimensional wave function as well as a tensor decomposition into a product of low-rank matrices. The new approach facilitates accurate simulations of non-equilibrium quantum dynamics in larger and more complex open quantum systems. The performance of the method is demonstrated for a model of a molecular junction exhibiting current-induced mode-selective vibrational excitation.

Ground-state properties of the one-dimensional Hubbard model with pairing potential

We consider a modification of the one-dimensional Hubbard model by including an external pairing potential. Guided by analytic bosonization results, we quantitatively determine the grand-canonical zero-temperature phase diagram using both finite and infinite density matrix renormalization group algorithm based on the formalism of matrix product states and matrix product operator, respectively. By computing various local quantities as well as the half-system entanglement, we are able to distinguish between Mott, metallic and superconducting phases. We point out the compressible nature of the Mott phase and the fully gapped nature of the many-body spectrum of the superconducting phase, in the presence of explicit U(1)-charge symmetry breaking.

Multiset Matrix Product State Calculations Reveal Mobile Franck-Condon Excitations Under Strong Holstein-Type Coupling.

We show that the dynamics of (vertical) Franck-Condon excitations in the regime where Holstein-coupled vibrational modes mix strongly with electronic degrees of freedom sharply contrasts with the known self-localized behavior of vibrationally relaxed excitations. Instead, the strongly coupled modes are found to periodically induce resonances between interacting electronic sites, during which effective excitation transfer occurs, allowing Franck-Condon excitations to attain substantial mean square displacements under conditions where relaxed excitations are essentially trapped to a single site. In demonstrating this behavior, we employ a multiset matrix product state formalism. We find this tensor network state method to be a remarkably efficient and accurate approach for the notoriously difficult problem posed by the Holstein model in the regime where the electronic coupling, the vibrational quantum, and the vibrational reorganization energy are comparable in magnitude.

Non-equilibrium relaxation of hot states in organic semiconductors: Impact of mode-selective excitation on charge transfer.

The theoretical study of open quantum systems strongly coupled to a vibrational environment remains computationally challenging due to the strongly non-Markovian characteristics of the dynamics. We study this problem in the case of a molecular dimer of the organic semiconductor tetracene, the exciton states of which are strongly coupled to a few hundreds of molecular vibrations. To do so, we employ a previously developed tensor network approach, based on the formalism of matrix product states. By analyzing the entanglement structure of the system wavefunction, we can expand it in a tree tensor network state, which allows us to perform a fully quantum mechanical time evolution of the exciton-vibrational system, including the effect of 156 molecular vibrations. We simulate the dynamics of hot states, i.e., states resulting from excess energy photoexcitation, by constructing various initial bath states, and show that the exciton system indeed has a memory of those initial configurations. In particular, the specific pathway of vibrational relaxation is shown to strongly affect the quantum coherence between exciton states in time scales relevant for the ultrafast dynamics of application-relevant processes such as charge transfer. The preferential excitation of low-frequency modes leads to a limited number of relaxation pathways, thus "protecting" quantum coherence and leading to a significant increase in the charge transfer yield in the dimer structure.

Lieb–Schultz–Mattis Type Theorems for Quantum Spin Chains Without Continuous Symmetry

We prove that a quantum spin chain with half-odd-integral spin cannot have a unique ground state with a gap, provided that the interaction is short ranged, translation invariant, and possesses time-reversal symmetry or ${\mathbb Z}_2 \times {\mathbb Z}_2$ symmetry (i.e., the symmetry with respect to the $\pi$ rotations of spins about the three orthogonal axes). The proof is based on the deep analogy between the matrix product state formulation and the representation of the Cuntz algebra in the von Neumann algebra $\pi({\mathcal A}_{R})''$ constructed from the ground state restricted to the right half-infinite chain.

Fermionic matrix product states and one-dimensional short-range entangled phases with antiunitary symmetries

We extend the formalism of Matrix Product States (MPS) to describe one-dimensional gapped systems of fermions with both unitary and anti-unitary symmetries. Additionally, systems with orientation-reversing spatial symmetries are considered. The short-ranged entangled phases of such systems are classified by three invariants, which characterize the projective action of the symmetry on edge states. We give interpretations of these invariants as properties of states on the closed chain. The relationship between fermionic MPS systems at an RG fixed point and equivariant algebras is exploited to derive a group law for the stacking of fermionic phases. The result generalizes known classifications to symmetry groups that are non-trivial extensions of fermion parity and time-reversal.

Single-excitation correlation dynamics of polar molecules on 1D lattices: driving by external electric fields

Abstract We study a LiCs strongly-interacting 1D molecular lattice system in the Mott insulator regime, allowing one molecule per site prepared in the lowest electronic and vibrational state in presence of a perpendicular electric field. At large intermolecular distance and low filling, the dipole-dipole interaction in the nearest-neighbor approximation governs the dynamics exchange of the two allowed rotational levels, we analyze it for several field strengths. The generated von Neumann entanglement entropy and its monotonically growth in short-term evolutions is shown. The potential of these molecular systems to be used in quantum information protocols is enhanced by the early emergence of a long-range order in the single-particle density matrix correlator throughout the lattice as here we present. Contrary of the widely used two-level approach, our results clearly show that the full four set of internal rotational projections must be taken into account. The numerical simulations are performed by means of the Time-Evolving Block Decimation algorithm based on the Matrix Product State formalism and the Susuki-Trotter decomposition.

Matrix product state formulation of the multiconfiguration time-dependent Hartree theory.

A matrix product state formulation of the multiconfiguration time-dependent Hartree (MPS-MCTDH) theory is presented. The Hilbert space that is spanned by the direct products of the phonon degree of freedoms, which is linearly parameterized in the MCTDH ansatz and thus results in an exponential increase in the computational cost, is parametrized by the MPS form. Equations of motion based on the Dirac-Frenkel time-dependent variational principle is derived by using the tangent space projection and the projector-splitting technique for the MPS, which have been recently developed. The mean-field operators, which appear in the equation of motion of the MCTDH single particle functions, are written in terms of the MPS form and efficiently evaluated by a sweep algorithm that is similar to the density-matrix renormalized group sweep. The efficiency and convergence of the MPS approximation to the MCTDH are demonstrated by quantum dynamics simulations of extended excitonic molecular systems.

Renormalization group approach to symmetry protected topological phases

A defining feature of a symmetry protected topological phase (SPT) in one-dimension is the degeneracy of the Schmidt values for any given bipartition. For the system to go through a topological phase transition separating two SPTs, the Schmidt values must either split or cross at the critical point in order to change their degeneracies. A renormalization group (RG) approach based on this splitting or crossing is proposed, through which we obtain an RG flow that identifies the topological phase transitions in the parameter space. Our approach can be implemented numerically in an efficient manner, for example, using the matrix product state formalism, since only the largest first few Schmidt values need to be calculated with sufficient accuracy. Using several concrete models, we demonstrate that the critical points and fixed points of the RG flow coincide with the maxima and minima of the entanglement entropy, respectively, and the method can serve as a numerically efficient tool to analyze interacting SPTs in the parameter space.

Global Anomaly Detection in Two-Dimensional Symmetry-Protected Topological Phases.

Edge theories of symmetry-protected topological phases are well known to possess global symmetry anomalies. In this Letter we focus on two-dimensional bosonic phases protected by an on-site symmetry and analyze the corresponding edge anomalies in more detail. Physical interpretations of the anomaly in terms of an obstruction to orbifolding and constructing symmetry-preserving boundaries are connected to the cohomology classification of symmetry-protected phases in two dimensions. Using the tensor network and matrix product state formalism we numerically illustrate our arguments and discuss computational detection schemes to identify symmetry-protected order in a ground state wave function.

Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation.

We present an implementation of the relativistic quantum-chemical density matrix renormalization group (DMRG) approach based on a matrix-product formalism. Our approach allows us to optimize matrix product state (MPS) wave functions including a variational description of scalar-relativistic effects and spin-orbit coupling from which we can calculate, for example, first-order electric and magnetic properties in a relativistic framework. While complementing our pilot implementation ( Knecht , S. J. Chem. Phys. 2014 , 140 , 041101 ), this work exploits all features provided by its underlying nonrelativistic DMRG implementation based on an matrix product state and operator formalism. We illustrate the capabilities of our relativistic DMRG approach by studying the ground-state magnetization, as well as current density of a paramagnetic f9 dysprosium complex as a function of the active orbital space employed in the MPS wave function optimization.

Tensor Network study of the (1+1)-dimensional Thirring Model

Tensor Network methods have been established as a powerful technique for simulating low dimensional strongly-correlated systems for over two decades. Employing the formalism of Matrix Product States, we investigate the phase diagram of the massive Thirring model. We also show the possibility of studying soliton dynamics and topological phase transition via the Thirring model.

Excitation spectrum and density matrix renormalization group iterations

We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational Matrix Product State formulation of the Density Matrix Renormalization Group (DMRG), a remarkable property since the effective Hamiltonian is only constructed to target the ground state. Conversely, modes that are very flat over several consecutive iterations are systematically found to correspond to faithful excitations. We suggest to use this property to extract accurate information about excited states using the standard ground state algorithm. The results are spectacular for critical systems, for which the low-energy conformal tower of states can be obtained very accurately at essentially no additional cost, as demonstrated by confirming the predictions of boundary conformal field theory for two simple minimal models - the transverse-field Ising model and the critical three-state Potts model. This approach is also very efficient to detect the quasi-degenerate low-energy excitations in topological phases, and to identify localized excitations in systems with impurities. Finally, using the variance of the Hamiltonian as a criterion, we assess the accuracy of the resulting Matrix Product State representations of the excited states.

Simulations of Shor’s algorithm using matrix product states

We show that under the matrix product state formalism the states produced in Shor's algorithm can be represented using $$O(\max (4lr^2, 2^{2l}))$$O(max(4lr2,22l)) space, where l is the number of bits in the number to factorise and r is the order and the solution to the related order-finding problem. The reduction in space compared to an amplitude formalism approach is significant, allowing simulations as large as 42 qubits to be run on a single processor with 32 GB RAM. This approach is readily adapted to a distributed memory environment, and we have simulated a 45-qubit case using 8 cores with 16 GB RAM in approximately 1 h.

Fermionic matrix product states and one-dimensional topological phases

We develop the formalism of fermionic matrix product states (fMPS) and show how irreducible fMPS fall in two different classes, related to the different types of simple $\mathbb{Z}_2$ graded algebras, which are physically distinguished by the absence or presence of Majorana edge modes. The local structure of fMPS with Majorana edge modes also implies that there is always a two-fold degeneracy in the entanglement spectrum. Using the fMPS formalism we make explicit the correspondence between the $\mathbb{Z}_8$ classification of time-reversal invariant spinless superconductors and the modulo 8 periodicity in the representation theory of real Clifford algebras. Studying fMPS with general on-site unitary and anti-unitary symmetries allows us to define invariants that label symmetry-protected phases of interacting fermions. The behavior of these invariants under stacking of fMPS is derived, which reveals the group structure of such interacting phases.We also consider spatial symmetries and show how the invariant phase factor in the partition function of reflection symmetric phases on an unorientable manifold appears in the fMPS framework.