Time-dependent Variational Principle Research Articles

Time-Dependent Variational Principle with Controlled Bond Expansion for Matrix Product States.

We present a controlled bond expansion (CBE) approach to simulate quantum dynamics based on the time-dependent variational principle (TDVP) for matrix product states. Our method alleviates the numerical difficulties of the standard, fixed-rank one-site TDVP integrator by increasing bond dimensions on the fly to reduce the projection error. This is achieved in an economical, local fashion, requiring only minor modifications of standard one-site TDVP implementations. We illustrate the performance and accuracy of CBE-TDVP with several numerical examples on finite quantum lattices, including new results on bipolaron formation in the Peierls-Hubbard model and spin pumping via adiabatic flux insertion in a chiral spin liquid.

Time-Dependent Variational Principle with Controlled Bond Expansion for Matrix Product States

Time-Dependent Variational Principle with Controlled Bond Expansion for Matrix Product States

Thermalization of long range Ising model in different dynamical regimes: A full counting statistics approach

We study the thermalization of the transverse field Ising chain with a power law decaying interaction \sim 1/r^{\alpha}∼1/rα following a global quantum quench of the transverse field in two different dynamical regimes. The thermalization behavior is quantified by comparing the full probability distribution function (PDF) of the evolving states with the corresponding thermal state given by the canonical Gibbs ensemble (CGE). To this end, we used the matrix product state (MPS)-based Time Dependent Variational Principle (TDVP) algorithm to simulate both real time evolution following a global quantum quench and the finite temperature density operator. We observe that thermalization is strongly suppressed in the region with strong confinement for all interaction strengths \alphaα, whereas thermalization occurs in the region with weak confinement.

Spectral properties of a one-dimensional extended Hubbard model from bosonization and time-dependent variational principle: Applications to one-dimensional cuprates

Spectral properties of a one-dimensional extended Hubbard model from bosonization and time-dependent variational principle: Applications to one-dimensional cuprates

Validating Phase-Space Methods with Tensor Networks in Two-Dimensional Spin Models with Power-Law Interactions.

Using a recently developed extension of the time-dependent variational principle for matrix product states, we evaluate the dynamics of 2D power-law interacting XXZ models, implementable in a variety of state-of-the-art experimental platforms. We compute the spin squeezing as a measure of correlations in the system, and compare to semiclassical phase-space calculations utilizing the discrete truncated Wigner approximation (DTWA). We find the latter efficiently and accurately captures the scaling of entanglement with system size in these systems, despite the comparatively resource-intensive tensor network representation of the dynamics. We also compare the steady-state behavior of DTWA to thermal ensemble calculations with tensor networks. Our results open a way to benchmark dynamical calculations for two-dimensional quantum systems, and allow us to rigorously validate recent predictions for the generation of scalable entangled resources for metrology in these systems.

Embedding Semiclassical Periodic Orbits into Chaotic Many-Body Hamiltonians.

Protecting coherent quantum dynamics from chaotic environment is key to realizations of fragile many-body phenomena and their applications in quantum technology. We present a general construction that embeds a desired periodic orbit into a family of nonintegrable many-body Hamiltonians, whose dynamics is otherwise chaotic. Our construction is based on time-dependent variational principle that projects quantum dynamics onto a manifold of low-entangled states, and it complements earlier approaches for embedding nonthermal eigenstates, known as quantum many-body scars, into thermalizing spectra. By designing terms that suppress "leakage" of the dynamics outside the variational manifold, we engineer families of Floquet models that host exact scarred dynamics, as we illustrate using a driven Affleck-Kennedy-Lieb-Tasaki model and a recent experimental realization of scars in a dimerized superconducting qubit chain.

Time-dependent variational approach to solve multi-dimensional time-dependent Schrödinger equation

We present an efficient approach to solve multi-dimensional time-dependent Schrödinger equation (TDSE) in an intense laser field. In this approach, each spatial degree of freedom is treated as a distinguishable quasi-particle. The non-separable Coulomb potential is regarded as a two-body operator between different quasi-particles. The time-dependent variational principle is used to derive the equations of motion. Then the high-order multi-dimensional problem is broken down into several lower-order coupled equations, which can be efficiently solved. As a demonstration, we apply this method to solve the two-dimensional TDSE. The accuracy is tested by comparing the direct solutions of TDSE using several examples such as the strong-field ionization and the high harmonic generation. The results show that the present method is much more computationally efficient than the conventional one without sacrificing accuracy. The present method can be straightforwardly extended to three-dimensional problems. Our study provides a flexible method to investigate the laser-atom interaction in the nonperturbative regime.

Thermalization of open quantum systems using the multiple-Davydov- D2 variational approach

Numerical implementation of an explicit phonon bath requires a large number of oscillator modes in order to maintain oscillators at the initial temperature when modeling energy relaxation processes. An additional thermalization algorithm may be useful in controlling the local temperature. In this paper we extend our previously proposed thermalization algorithm [M. Jaku\v{c}ionis and D. Abramavi\v{c}ius, Phys. Rev. A 103, 032202 (2021) ] to be used with the numerically exact multiple-Davydov-D2 trial wave function for simulation of relaxation dynamics and spectroscopic signals of open quantum systems using the time-dependent Dirac-Frenkel variational principle. By applying it to the molecular aggregate model, we demonstrate how the thermalization approach significantly reduces the numerical cost of simulations by decreasing the number of oscillators needed to explicitly simulate the aggregate's environment fluctuations while maintaining correspondence to the exact population relaxation dynamics. Additionally, we show how the thermalization can be used to find the equilibrium state of the excited molecular aggregate, which is necessary for simulation of the fluorescence and other spectroscopic signals. The thermalization algorithm we present offers the possibility to investigate larger system-bath models than was previously possible using the multiple-Davydov-D2 trial wave function and local heating effects in molecular complexes.

Tree tensor network state approach for solving hierarchical equations of motion.

The hierarchical equations of motion (HEOM) method is a numerically exact open quantum system dynamics approach. The method is rooted in an exponential expansion of the bath correlation function, which in essence strategically reshapes a continuous environment into a set of effective bath modes that allow for more efficient cutoff at finite temperatures. Based on this understanding, one can map the HEOM method into a Schrödinger-like equation, with a non-Hermitian super-Hamiltonian for an extended wave function being the tensor product of the central system wave function and the Fock state of these effective bath modes. In this work, we explore the possibility of representing the extended wave function as a tree tensor network state (TTNS) and the super-Hamiltonian as a tree tensor network operator of the same structure as the TTNS, as well as the application of a time propagation algorithm using the time-dependent variational principle. Our benchmark calculations based on the spin-boson model with a slow-relaxing bath show that the proposed HEOM+TTNS approach yields consistent results with those of the conventional HEOM method, while the computation is considerably sped up. In addition, the simulation with a genuine TTNS is four times faster than a one-dimensional matrix product state decomposition scheme.

Dynamics of dissipative Landau-Zener transitions in an anisotropic three-level system.

We investigate the dynamics of Landau-Zener (LZ) transitions in an anisotropic, dissipative three-level LZ model (3-LZM) using the numerically accurate multiple Davydov D2Ansatz in the framework of the time-dependent variational principle. It is demonstrated that a non-monotonic relationship exists between the Landau-Zener transition probability and the phonon coupling strength when the 3-LZM is driven by a linear external field. Under the influence of a periodic driving field, phonon coupling may induce peaks in contour plots of the transition probability when the magnitude of the system anisotropy matches the phonon frequency. The 3-LZM coupled to a super-Ohmic phonon bath and driven by a periodic external field exhibits periodic population dynamics in which the period and amplitude of the oscillations decrease with the bath coupling strength.

Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics

We reviewed the time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and the time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and high-order harmonic generation in atoms and molecules irradiated by a strong laser field. These methods provide a flexible and systematically improvable description of the multielectron dynamics by expressing the all-electron wavefunction by configuration interaction expansion or coupled-cluster expansion, using time-dependent one-electron orbital functions. The time-dependent variational principle plays a key role in deriving these methods while satisfying gauge invariance and Ehrenfest theorem. The real-time/real-space implementation with an absorbing boundary condition enables the simulation of high-field processes involving multiple excitation and ionization. We present a detailed, comprehensive discussion of such features of the TD-MCSCF and TD-OCC methods.

Exploring dynamical quantum phase transitions in a spin model with deconfined critical point via the quantum steering ellipsoid

The dynamical quantum phase transition (DQPT), which is featured by the nonanalytic behavior of the Loschmidt rate function in the real time evolution, has attracted substantial attention as a valuable theoretical concept for characterizing nonequilibrium states of quantum matter. Although the link between the DQPT and many physical concepts has been established, a thorough understanding of this transition still calls for more studies. In this paper, from the perspective of the quantum steering ellipsoid (QSE), we investigate the DQPTs supported in a one-dimensional spin chain with a deconfined quantum critical point by using the global subspace expansion time-dependent variational principle algorithm. For the quench from the valence-bond-solid phase to the ferromagnetic phase, we find a clear correspondence between the vanishing of the QSE volume and the occurrence of the DQPT. For the quench in the opposite direction, however, the QSE exhibits a rather complicated behavior during the time evolution. We also calculate the quantum entanglement and quantum coherence in the quench processes to unveil the change of the quantum correlations encoded in the QSE picture. These findings could offer a fascinating possibility of revealing DQPTs in a geometrically discernible manner.

Quantum chaos and Hénon–Heiles model: Dirac’s variational approach with Jackiw–Kerman function

A simple semiclassical Hénon–Heiles model is constructed based on Dirac’s time-dependent variational principle. We obtain an effective semiclassical Hamiltonian using a Hartree-type two-body trial wave function in the Jackiw–Kerman form. Numerical results show that quantum effects can in fact induce chaos in the nonchaotic regions of the classical Hénon–Heiles model.

Finite-temperature optical conductivity with density-matrix renormalization group methods for the Holstein polaron and bipolaron with dispersive phonons

A comprehensive picture of polaron and bipolaron physics is essential to understand the optical absorption spectrum in many materials with electron-phonon interactions. In particular, the finite-temperature properties are of interest since they play an important role in many experiments. Here, we combine the parallel two-site time-dependent variational principle algorithm (p2TDVP) with local basis optimization (LBO) and purification to calculate time-dependent current-current correlation functions. From this information, we extract the optical conductivity for the Holstein polaron and bipolaron with dispersive phonons at finite temperatures. For the polaron in the weak and intermediate electron-phonon coupling regimes, we analyze the influence of phonon dispersion relations on the spectra. For strong electron-phonon coupling, the known result of an asymmetric Gaussian is reproduced for a flat phonon band. For a finite phonon bandwidth, the center of the Gaussian is either shifted to larger or smaller frequencies, depending on the sign of the phonon hopping. We illustrate that this can be well understood by considering the Born-Oppenheimer surfaces. A similar behavior is seen for the bipolaron for strong coupling. For the bipolaron with weak and intermediate coupling strengths and a flat phonon band, we obtain two very different spectra. The latter also has a temperature-dependent resonance at a frequency below the phonon frequency.

Tuning between Continuous Time Crystals and Many-Body Scars in Long-Range XYZ Spin Chains.

Persistent oscillatory dynamics in nonequilibrium many-body systems is a tantalizing manifestation of ergodicity breakdown that continues to attract much attention. Recent works have focused on two classes of such systems: discrete time crystals and quantum many-body scars (QMBS). While both systems host oscillatory dynamics, its origin is expected to be fundamentally different: discrete time crystal is a phase of matter which spontaneously breaks the Z_{2} symmetry of the external periodic drive, while QMBS span a subspace of nonthermalizing eigenstates forming an su(2) algebra representation. Here, we ask a basic question: is there a physical system that allows us to tune between these two dynamical phenomena? In contrast to much previous work, we investigate the possibility of a continuous time crystal (CTC) in undriven, energy-conserving systems exhibiting prethermalization. We introduce a long-range XYZ spin model and show that it encompasses both a CTC phase as well as QMBS. We map out the dynamical phase diagram using numerical simulations based on exact diagonalization and time-dependent variational principle in the thermodynamic limit. We identify a regime where QMBS and CTC order coexist, and we discuss experimental protocols that reveal their similarities as well as key differences.

Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics.

We report the formulation of a new, cost-effective approximation method in the time-dependent optimized coupled-cluster (TD-OCC) framework [T. Sato et al., J. Chem. Phys. 148, 051101 (2018)] for first-principles simulations of multielectron dynamics in an intense laser field. The method, designated as TD-OCCD(T), is a time-dependent, orbital-optimized extension of the “gold-standard” CCSD(T) method in the ground-state electronic structure theory. The equations of motion for the orbital functions and the coupled-cluster amplitudes are derived based on the real-valued time-dependent variational principle using the fourth-order Lagrangian. The TD-OCCD(T) is size extensive and gauge invariant, and scales as O(N 7) with respect to the number of active orbitals N. The pilot application of the TD-OCCD(T) method to the strong-field ionization and high-order harmonic generation from a Kr atom is reported in comparison with the results of the previously developed methods, such as the time-dependent complete-active-space self-consistent field (TD-CASSCF), TD-OCC with double and triple excitations (TD-OCCDT), TD-OCC with double excitations (TD-OCCD), and the time-dependent Hartree-Fock (TDHF) methods.

Many-body parametric resonances in the driven sine-Gordon model

We study a quantum many-body variant of the parametric oscillator, by investigating the driven sine-Gordon model with a modulated tunnel coupling via a semi-classical Truncated Wigner Approximation (TWA). We first analyze the parametric resonant regime for driving protocols that retain our model gapped, and compare the TWA to a Time-Dependent Variational Principle (TDVP). We then turn to a drive which closes the gap, resulting in an enhanced energy absorption. While the TDVP approach breaks down in this regime, we can apply TWA to explore the dynamics of the mode-resolved energy density, and the higher-order correlations between modes in the prethermal heating regime. For weak driving amplitude, we find an exponentially fast energy absorption in the main resonant mode, while the heating of all remaining modes is almost perfectly suppressed on short time scales. At later times, the highly excited main resonance provides effective resonant driving terms for its higher harmonics through the non-linearities in the Hamiltonian, and gives rise to an exponentially fast heating in these particular modes. We capture the strong correlations induced by these resonant processes by evaluating higher order connected correlation functions. Our results can be experimentally probed in ultracold atomic settings, with parallel one-dimensional quasi-condensates in the presence of a modulated tunnel coupling.

Neutral excitations of quantum Hall states: A density matrix renormalization group study

We use the dynamical structure factors of the quantum Hall states at $\ensuremath{\nu}=1/3$ and $1/2$ in the lowest Landau level to study their excitation spectrum. Using the density matrix renormalization group in combination with the time-dependent variational principle on an infinite cylinder geometry, we extract the low-energy properties. At $\ensuremath{\nu}=1/3$, a sharp magnetoroton mode and the two-roton continuum are present and the finite-size effects can be understood using the fractional charge of the quasiparticle. At $\ensuremath{\nu}=1/2$, we find low-energy modes with linear dispersion and the static structure factor $\overline{s}(q)\ensuremath{\sim}{(q\ensuremath{\ell})}^{3}$ in the limit $q\ensuremath{\ell}\ensuremath{\rightarrow}0$. The properties of these modes agree quantitatively with the predictions of the composite-fermion theory placed on the infinite cylinder.

Computing time-periodic steady-state currents via the time evolution of tensor network states.

We present an approach based upon binary tree tensor network (BTTN) states for computing steady-state current statistics for a many-particle 1D ratchet subject to volume exclusion interactions. The ratcheted particles, which move on a lattice with periodic boundary conditions subject to a time-periodic drive, can be stochastically evolved in time to sample representative trajectories via a Gillespie method. In lieu of generating realizations of trajectories, a BTTN state can variationally approximate a distribution over the vast number of many-body configurations. We apply the density matrix renormalization group algorithm to initialize BTTN states, which are then propagated in time via the time-dependent variational principle (TDVP) algorithm to yield the steady-state behavior, including the effects of both typical and rare trajectories. The application of the methods to ratchet currents is highlighted, but the approach extends naturally to other interacting lattice models with time-dependent driving. Although trajectory sampling is conceptually and computationally simpler, we discuss situations for which the BTTN TDVP strategy can be beneficial.

Bayesian learning for optimal control of quantum many-body states in optical lattices

Strongly correlated quantum many-body states provide invaluable resources for state-of-the-art quantum information science, ranging from quantum simulation to quantum metrology. In this work, we propose a supervised machine learning algorithm for optimal control of quantum many-body atomic states in optical lattices by numerical simulations based on the Bayesian method of Gaussian process regression (GPR). We combine this method with the time evolving block decimation (TEBD) algorithm for the preparation of the Heisenberg antiferromagnetic state in a system of bosonic atoms confined with a one-dimensional optical lattice. The quantum many-body ground state of 80 atoms is efficiently optimized within a few hundred machine learning iterations, reaching a state fidelity above $96%$. With a multistep learning strategy, we find the machine-learning-based optimal control method is scalable to large systems owing to its transferability. Its robustness against noise is demonstrated by considering imperfections that are typically present in optical lattice experiments. In the application of the GPR method to the preparation of the two-dimensional (2D) antiferromagnetic state, a state fidelity of $94%$ is reached for a 2D array of $6\ifmmode\times\else\texttimes\fi{}6$ spins through the time dependent variational principle (TDVP) algorithm, confirming the generalizability of our method. We further optimize the Hamiltonian ramping sequence crossing a quantum phase transition of the quantum $XXZ$ spin chain with the exact diagonalization method, from which a control protocol for generating the long-sought atomic Greenberger-Horne-Zeilinger state is obtained. We believe the proposed optimal control method for quantum Hamiltonian ground-state preparation would benefit present ultracold-atom experiments in the study of strongly correlated many-body physics.