arXiv subjects

Xiantao Li

Publications and source records attributed to Xiantao Li.

At least 37 records · Page 2Linked to original sources

arXiv2025

Quantum Regression Theory and Efficient Computation of Response Functions for Non-Markovian Open Systems

Linear response functions are a cornerstone concept in physics as they enable efficient estimation of many dynamical properties. In addition to predicting dynamics of observables under perturbations without resimulating the system, these response functions lead to electric conductivity, magnetic susceptibility, dielectric constants, etc. Estimating two-time correlation functions is a key ingredient of measuring linear response functions. However, for open quantum systems, simulating the reduced density operator with a quantum master equation only yields \emph{one-point} observables and is insufficient for this task. In this paper, we develop a memoryless, system-only formulation of two-point correlations for open quantum systems that extends the standard quantum regression theorem (QRT) beyond the Markov limit. We further incorporate the spectral property of the bath and express the time propagators in the response function as the memoryless generators in Lindblad-type forms. The resulting expressions recast the total response function into evolutions generated by time-dependent Hamiltonian and Lindblad primitives together with the more challenging propagation of commutators and anti-commutators. In addition to the derivation of the new QRT, we present quantum algorithms for these primitives and obtain an estimator for two-time correlations whose cost scales poly-logarithmically in the system dimension and $1/ε^{1.25}$ in the target accuracy $ε$. The framework removes the separability (Born-Markov) assumption and offers a pathway to efficient computation of nonequilibrium properties from open quantum systems.

quant-ph↗

arXiv2025

Classical optimization algorithms for diagonalizing quantum Hamiltonians

Diagonalizing a Hamiltonian, which is essential for simulating its long-time dynamics, is a key primitive in quantum computing and has been proven to yield a quantum advantage for several specific families of Hamiltonians. Yet, despite its importance, only a handful of diagonalization algorithms exist, and correspondingly few families of fast-forwardable Hamiltonians have been identified. This paper introduces classical optimization algorithms for Hamiltonian diagonalization by formulating a cost function that penalizes off-diagonal terms and enforces unitarity via an orthogonality constraint, both expressed in the Pauli operator basis. We pinpoint a class of Hamiltonians that highlights severe drawbacks of existing methods, including exponential per-iteration cost, exponential circuit depth, or convergence to spurious optima. Our approach overcomes these shortcomings, achieving polynomial-time efficiency while provably avoiding suboptimal points. As a result, we broaden the known realm of fast-forwardable systems, showing that quantum-diagonalizable Hamiltonians extend to cases generated by exponentially large Lie algebras. On the practical side, we also present a randomized-coordinate variant that achieves a more efficient per-iteration cost than the deterministic counterpart. We demonstrate the effectiveness of these algorithms through explicit examples and numerical experiments.

quant-ph↗

arXiv2025

NTIRE 2025 XGC Quality Assessment Challenge: Methods and Results

This paper reports on the NTIRE 2025 XGC Quality Assessment Challenge, which will be held in conjunction with the New Trends in Image Restoration and Enhancement Workshop (NTIRE) at CVPR 2025. This challenge is to address a major challenge in the field of video and talking head processing. The challenge is divided into three tracks, including user generated video, AI generated video and talking head. The user-generated video track uses the FineVD-GC, which contains 6,284 user generated videos. The user-generated video track has a total of 125 registered participants. A total of 242 submissions are received in the development phase, and 136 submissions are received in the test phase. Finally, 5 participating teams submitted their models and fact sheets. The AI generated video track uses the Q-Eval-Video, which contains 34,029 AI-Generated Videos (AIGVs) generated by 11 popular Text-to-Video (T2V) models. A total of 133 participants have registered in this track. A total of 396 submissions are received in the development phase, and 226 submissions are received in the test phase. Finally, 6 participating teams submitted their models and fact sheets. The talking head track uses the THQA-NTIRE, which contains 12,247 2D and 3D talking heads. A total of 89 participants have registered in this track. A total of 225 submissions are received in the development phase, and 118 submissions are received in the test phase. Finally, 8 participating teams submitted their models and fact sheets. Each participating team in every track has proposed a method that outperforms the baseline, which has contributed to the development of fields in three tracks.

cs.CV↗

arXiv2025

Toward end-to-end quantum simulation for protein dynamics

Modeling and simulating the protein folding process overall remains a grand challenge in computational biology. We systematically investigate end-to-end quantum algorithms for simulating various protein dynamics with effects, such as mechanical forces or stochastic noises. A major focus is the read-in of system settings for simulation, for which we discuss (i) efficient quantum algorithms to prepare initial states--whether for ensemble or single-state simulations, in particular, the first efficient procedure for preparing Gaussian pseudo-random amplitude states, and (ii) the first efficient loading of the connectivity matrices of the protein structure. For the read-out stage, our algorithms estimate a range of classical observables, including energy, low-frequency vibrational modes, density of states, displacement correlations, and optimal control parameters. Between these stages, we simulate the dynamic evolution of the protein system, by using normal mode models--such as Gaussian network models (GNM) and all-atom normal mode models. In addition, we conduct classical numerical experiments focused on accurately estimating the density of states and applying optimal control to facilitate conformational changes. These experiments serve to validate our claims regarding potential quantum speedups. Overall, our study demonstrates that quantum simulation of protein dynamics represents a robust, end-to-end application for both early-stage and fully fault-tolerant quantum computing.

quant-ph↗

arXiv2025

Exponential Quantum Speedup for Simulating Classical Lattice Dynamics

Simulating large scale lattice dynamics directly is computationally demanding due to the high complexity involved, yet such simulations are crucial for understanding the mechanical and thermal properties of many physical systems. In this work, we introduce a rigorous quantum framework for simulating general harmonic lattice dynamics by reformulating the classical equations as a time dependent Schrödinger equation governed by a sparse Hamiltonian. This transformation allows us to exploit well established quantum Hamiltonian simulation techniques, offering an exponential speedup with respect to the number of atoms $N$. The overall complexity has a logarithmic dependence on $N$, and linear dependence on both the simulation time $T$ and the Debye frequency $ω_D$. Key to our approach is the application of the matrix valued Fejér Riesz theorem to the phonon dynamical matrix, which facilitates the efficient construction of the underlying Hamiltonian with translational invariance. We demonstrate the applicability of the method across a broad class of lattice models.

quant-ph↗

arXiv2025

Structure-preserving quantum algorithms for linear and nonlinear Hamiltonian systems

Hamiltonian systems of ordinary and partial differential equations are fundamental mathematical models spanning virtually all physical scales. A critical property for the robustness and stability of computational methods in such systems is the underlying symplectic structure, which preserves geometric properties like phase-space volume over time and energy conservation over an extended period. In this paper, we present quantum algorithms that incorporate symplectic integrators, ensuring the preservation of this key structure. We demonstrate how these algorithms maintain the symplectic properties for both linear and nonlinear Hamiltonian systems. Additionally, we provide a comprehensive theoretical analysis of the computational complexity, showing that our approach offers both accuracy and improved efficiency over classical algorithms. These results highlight the potential application of quantum algorithms for solving large-scale Hamiltonian systems while preserving essential physical properties.

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arXiv2025

Quantum Algorithms for Nonlinear Dynamics: Revisiting Carleman Linearization with No Dissipative Conditions

In this paper, we explore the embedding of nonlinear dynamical systems into linear ordinary differential equations (ODEs) via the Carleman linearization method. Under dissipative conditions, numerous previous works have established rigorous error bounds and linear convergence for Carleman linearization, which have facilitated the identification of quantum advantages in simulating large-scale dynamical systems. Our analysis extends these findings by exploring error bounds beyond the traditional dissipative condition, thereby broadening the scope of quantum computational benefits to a new class of dynamical regimes. This novel regime is defined by a resonance condition, and we prove how this resonance condition leads to a linear convergence with respect to the truncation level $N$ in Carleman linearization. We support our theoretical advancements with numerical experiments on a variety of models, including the Burgers' equation, Fermi-Pasta-Ulam (FPU) chains, and the Korteweg-de Vries (KdV) equations, to validate our analysis and demonstrate the practical implications.

quant-ph↗

arXiv2024

Simulation-assisted learning of open quantum systems

Models for open quantum systems, which play important roles in electron transport problems and quantum computing, must take into account the interaction of the quantum system with the surrounding environment. Although such models can be derived in some special cases, in most practical situations, the exact models are unknown and have to be calibrated. This paper presents a learning method to infer parameters in Markovian open quantum systems from measurement data. One important ingredient in the method is a direct simulation technique of the quantum master equation, which is designed to preserve the completely-positive property with guaranteed accuracy. The method is particularly helpful in the situation where the time intervals between measurements are large. The approach is validated with error estimates and numerical experiments.

quant-ph↗

arXiv2024

Random coordinate descent: a simple alternative for optimizing parameterized quantum circuits

Variational quantum algorithms rely on the optimization of parameterized quantum circuits in noisy settings. The commonly used back-propagation procedure in classical machine learning is not directly applicable in this setting due to the collapse of quantum states after measurements. Thus, gradient estimations constitute a significant overhead in a gradient-based optimization of such quantum circuits. This paper introduces a random coordinate descent algorithm as a practical and easy-to-implement alternative to the full gradient descent algorithm. This algorithm only requires one partial derivative at each iteration. Motivated by the behavior of measurement noise in the practical optimization of parameterized quantum circuits, this paper presents an optimization problem setting that is amenable to analysis. Under this setting, the random coordinate descent algorithm exhibits the same level of stochastic stability as the full gradient approach, making it as resilient to noise. The complexity of the random coordinate descent method is generally no worse than that of the gradient descent and can be much better for various quantum optimization problems with anisotropic Lipschitz constants. Theoretical analysis and extensive numerical experiments validate our findings.

quant-ph↗

arXiv2024

Efficient Optimal Control of Open Quantum Systems

The optimal control problem for open quantum systems can be formulated as a time-dependent Lindbladian that is parameterized by a number of time-dependent control variables. Given an observable and an initial state, the goal is to tune the control variables so that the expected value of some observable with respect to the final state is maximized. In this paper, we present algorithms for solving this optimal control problem efficiently, i.e., having a poly-logarithmic dependency on the system dimension, which is exponentially faster than best-known classical algorithms. Our algorithms are hybrid, consisting of both quantum and classical components. The quantum procedure simulates time-dependent Lindblad evolution that drives the initial state to the final state, and it also provides access to the gradients of the objective function via quantum gradient estimation. The classical procedure uses the gradient information to update the control variables. At the technical level, we provide the first (to the best of our knowledge) simulation algorithm for time-dependent Lindbladians with an $\ell_1$-norm dependence. As an alternative, we also present a simulation algorithm in the interaction picture to improve the algorithm for the cases where the time-independent component of a Lindbladian dominates the time-dependent part. On the classical side, we heavily adapt the state-of-the-art classical optimization analysis to interface with the quantum part of our algorithms. Both the quantum simulation techniques and the classical optimization analyses might be of independent interest.

quant-ph↗

arXiv2024

Simulating Open Quantum Systems Using Hamiltonian Simulations

We present a novel method to simulate the Lindblad equation, drawing on the relationship between Lindblad dynamics, stochastic differential equations, and Hamiltonian simulations. We derive a sequence of unitary dynamics in an enlarged Hilbert space that can approximate the Lindblad dynamics up to an arbitrarily high order. This unitary representation can then be simulated using a quantum circuit that involves only Hamiltonian simulation and tracing out the ancilla qubits. There is no need for additional postselection in measurement outcomes, ensuring a success probability of one at each stage. Our method can be directly generalized to the time-dependent setting. We provide numerical examples that simulate both time-independent and time-dependent Lindbladian dynamics with accuracy up to the third order.

quant-ph↗

arXiv2023

Stochastic Quantum Sampling for Non-Logconcave Distributions and Estimating Partition Functions

We present quantum algorithms for sampling from non-logconcave probability distributions in the form of $π(x) \propto \exp(-βf(x))$. Here, $f$ can be written as a finite sum $f(x):= \frac{1}{N}\sum_{k=1}^N f_k(x)$. Our approach is based on quantum simulated annealing on slowly varying Markov chains derived from unadjusted Langevin algorithms, removing the necessity for function evaluations which can be computationally expensive for large data sets in mixture modeling and multi-stable systems. We also incorporate a stochastic gradient oracle that implements the quantum walk operators inexactly by only using mini-batch gradients. As a result, our stochastic gradient based algorithm only accesses small subsets of data points in implementing the quantum walk. One challenge of quantizing the resulting Markov chains is that they do not satisfy the detailed balance condition in general. Consequently, the mixing time of the algorithm cannot be expressed in terms of the spectral gap of the transition density, making the quantum algorithms nontrivial to analyze. To overcome these challenges, we first build a hypothetical Markov chain that is reversible, and also converges to the target distribution. Then, we quantified the distance between our algorithm's output and the target distribution by using this hypothetical chain as a bridge to establish the total complexity. Our quantum algorithms exhibit polynomial speedups in terms of both dimension and precision dependencies when compared to the best-known classical algorithms.

quant-ph↗

arXiv2023

Efficient Quantum Algorithms for Quantum Optimal Control

In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical quantity at time $T$, where the system is governed by a time-dependent Schrödinger equation. This type of control problem also has an intricate relation with machine learning. Our algorithms are based on a time-dependent Hamiltonian simulation method and a fast gradient-estimation algorithm. We also provide a comprehensive error analysis to quantify the total error from various steps, such as the finite-dimensional representation of the control function, the discretization of the Schrödinger equation, the numerical quadrature, and optimization. Our quantum algorithms require fault-tolerant quantum computers.

quant-ph↗

arXiv2023

Implementation of the Density-functional Theory on Quantum Computers with Linear Scaling with respect to the Number of Atoms

Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing the Hamiltonian, for which a classical algorithm typically requires a computational complexity that scales cubically with respect to the number of electrons. This limits DFT's applicability to large-scale problems with complex chemical environments and microstructures. This article presents a quantum algorithm that has a linear scaling with respect to the number of atoms, which is much smaller than the number of electrons. Our algorithm leverages the quantum singular value transformation (QSVT) to generate a quantum circuit to encode the density-matrix, and an estimation method for computing the output electron density. In addition, we present a randomized block coordinate fixed-point method to accelerate the self-consistent field calculations by reducing the number of components of the electron density that needs to be estimated. The proposed framework is accompanied by a rigorous error analysis that quantifies the function approximation error, the statistical fluctuation, and the iteration complexity. In particular, the analysis of our self-consistent iterations takes into account the measurement noise from the quantum circuit. These advancements offer a promising avenue for tackling large-scale DFT problems, enabling simulations of complex systems that were previously computationally infeasible.

quant-ph↗

arXiv2023

Simulating Markovian open quantum systems using higher-order series expansion

We present an efficient quantum algorithm for simulating the dynamics of Markovian open quantum systems. The performance of our algorithm is similar to the previous state-of-the-art quantum algorithm, i.e., it scales linearly in evolution time and poly-logarithmically in inverse precision. However, our algorithm is conceptually cleaner, and it only uses simple quantum primitives without compressed encoding. Our approach is based on a novel mathematical treatment of the evolution map, which involves a higher-order series expansion based on Duhamel's principle and approximating multiple integrals using scaled Gaussian quadrature. Our method easily generalizes to simulating quantum dynamics with time-dependent Lindbladians. Furthermore, our method of approximating multiple integrals using scaled Gaussian quadrature could potentially be used to produce a more efficient approximation of time-ordered integrals, and therefore can simplify existing quantum algorithms for simulating time-dependent Hamiltonians based on a truncated Dyson series.

quant-ph↗

arXiv2023

The Mori-Zwanzig formulation of deep learning

We develop a new formulation of deep learning based on the Mori-Zwanzig (MZ) formalism of irreversible statistical mechanics. The new formulation is built upon the well-known duality between deep neural networks and discrete dynamical systems, and it allows us to directly propagate quantities of interest (conditional expectations and probability density functions) forward and backward through the network by means of exact linear operator equations. Such new equations can be used as a starting point to develop new effective parameterizations of deep neural networks, and provide a new framework to study deep-learning via operator theoretic methods. The proposed MZ formulation of deep learning naturally introduces a new concept, i.e., the memory of the neural network, which plays a fundamental role in low-dimensional modeling and parameterization. By using the theory of contraction mappings, we develop sufficient conditions for the memory of the neural network to decay with the number of layers. This allows us to rigorously transform deep networks into shallow ones, e.g., by reducing the number of neurons per layer (using projection operators), or by reducing the total number of layers (using the decay property of the memory operator).

cs.LG↗

arXiv2023

Quantum Simulation for Partial Differential Equations with Physical Boundary or Interface Conditions

This paper explores the feasibility of quantum simulation for partial differential equations (PDEs) with physical boundary or interface conditions. Semi-discretisation of such problems does not necessarily yield Hamiltonian dynamics and even alters the Hamiltonian structure of the dynamics when boundary and interface conditions are included. This seemingly intractable issue can be resolved by using a recently introduced Schrödingerisation method (Jin et al. 2022) -- it converts any linear PDEs and ODEs with non-Hermitian dynamics to a system of Schrödinger equations, via the so-called warped phase transformation that maps the equation into one higher dimension. We implement this method for several typical problems, including the linear convection equation with inflow boundary conditions and the heat equation with Dirichlet and Neumann boundary conditions. For interface problems, we study the (parabolic) Stefan problem, linear convection, and linear Liouville equations with discontinuous and even measure-valued coefficients. We perform numerical experiments to demonstrate the validity of this approach, which helps to bridge the gap between available quantum algorithms and computational models for classical and quantum dynamics with boundary and interface conditions.

quant-ph↗

arXiv2023

Quantum Simulation for Quantum Dynamics with Artificial Boundary Conditions

Quantum dynamics, typically expressed in the form of a time-dependent Schrödinger equation with a Hermitian Hamiltonian, is a natural application for quantum computing. However, when simulating quantum dynamics that involves the emission of electrons, it is necessary to use artificial boundary conditions (ABC) to confine the computation within a fixed domain. The introduction of ABCs alters the Hamiltonian structure of the dynamics, and existing quantum algorithms can not be directly applied since the evolution is no longer unitary. The current paper utilizes a recently introduced Schrödingerisation method (Jin et al. arXiv:2212.13969 and arXiv:2212.14703) that converts non-Hermitian dynamics to a Schrödinger form, for the artificial boundary problems. We implement this method for three types of ABCs, including the complex absorbing potential technique, perfectly matched layer methods, and Dirichlet-to-Neumann approach. We analyze the query complexity of these algorithms, and perform numerical experiments to demonstrate the validity of this approach. This helps to bridge the gap between available quantum algorithms and computational models for quantum dynamics in unbounded domains.

quant-ph↗