Real-time dynamics after a local quench by a charged operator encodes the response functions measured in spectroscopic experiments, yet they have long posed a challenge for variational Monte Carlo calculations. The obstacle is a support mismatch: the projective action by a charged local operator forces an exponentially large number of configurations to vanish, but these configurations may still contribute to the dynamics, biasing the estimators and freezing the evolution at the very first step. This difficulty is an artifact of the chosen sampling basis, and the support mismatch generated by a charged local operator is itself local. We demonstrate that the missing support can be restored by a local rotation of the sampling basis, without changing the underlying variational dynamics. We propose a local basis-rotation sampling scheme that resolves the support-mismatch problem and can be readily incorporated into existing variational Monte Carlo algorithms. Benchmarks show that rotation sampling accurately captures long-time quantum dynamics, enabling variational Monte Carlo calculations of dynamical structure factors in one dimension and unbiased local-operator quench dynamics in two dimensions. We also show that this resolution of the support-mismatch problem extends beyond real-time dynamics, and may also be helpful for ground state variational Monte Carlo calculations.
Real-time dynamics after a local quench by a charged operator encodes the response functions measured in spectroscopic experiments, yet they have long posed a challenge for variational Monte Carlo calculations. The obstacle is a support mismatch: the projective action by a charged local operator forces an exponentially large number of configurations to vanish, but these configurations may still contribute to the dynamics, biasing the estimators and freezing the evolution at the very first step. This difficulty is an artifact of the chosen sampling basis, and the support mismatch generated by a charged local operator is itself local. We demonstrate that the missing support can be restored by a local rotation of the sampling basis, without changing the underlying variational dynamics. We propose a local basis-rotation sampling scheme that resolves the support-mismatch problem and can be readily incorporated into existing variational Monte Carlo algorithms. Benchmarks show that rotation sampling accurately captures long-time quantum dynamics, enabling variational Monte Carlo calculations of dynamical structure factors in one dimension and unbiased local-operator quench dynamics in two dimensions. We also show that this resolution of the support-mismatch problem extends beyond real-time dynamics, and may also be helpful for ground state variational Monte Carlo calculations.
Variational Monte Carlo (VMC) is a powerful and fast-growing method for optimizing and evolving parameterized many-body wave functions, especially with modern neural-network quantum states. In practice, however, the stochastic estimators that form the backbone of the method can become unstable or biased due to the presence of nodes, a ubiquitous feature of quantum wave functions. In the continuum, this results in heavy-tailed estimators with potentially divergent variances, while in discrete Hilbert spaces the sampling distribution can miss parts of the support needed to form unbiased estimators. These statistical pathologies lead to unreliable optimization trajectories in stochastic reconfiguration or incorrect variational dynamics in time-dependent Variational Monte Carlo (t-VMC), and severely limit the power of the numerical simulations. We introduce blurred sampling to address these difficulties. The method has a number of rigorous properties that make it well-behaved, effective and computationally efficient. Additionally, it is a post-processing approach that can be used without modifying the underlying sampler and incurs only minimal overhead. We demonstrate its effectiveness in a broad range of problems -- including ground state optimization in both continuum and discrete settings, as well as in time-dependent variational Monte Carlo, where it resolves previously identified failure modes -- and further apply it to large-scale problems in spin dynamics. This work establishes a broadly applicable framework for robust VMC and t-VMC calculations.
When combined with highly expressive ansatz functions such as neural quantum states, variational Monte Carlo (VMC) constitutes a versatile numerical approach to tackle the quantum many-body problem in and out of equilibrium. However, its traditional formulation exhibits a subtle estimation bias leading to inaccuracies, which can be particularly detrimental when addressing real time dynamics. In this work, we investigate two avenues to circumvent said estimation bias. First, we propose an unbiased variant of time-dependent VMC using self-normalized importance sampling with respect to a cutoff-based deformation of the Born distribution. We demonstrate the feasibility and accuracy of the approach in pathological and generic cases of quench dynamics. Furthermore, we explore an alternative sampling strategy based on active learning via the tensor cross interpolation (TCI). While we find that our choice of tensor network architecture lacks the required low rank property, the proposed TCI-based algorithm complements the conventional importance sampling paradigm, providing an alternative perspective that may be further explored in future work.
Solving the Schrodinger equation and finding excited states for quantum mechanical many-body systems is a fundamental problem. If this problem is formulated in terms of integrals, the dimensionality of the configuration space is often too high to perform the integrations required directly. This is because the volume of configuration space increases exponentially with dimension quickly, making its complete exploration impossible. Monte Carlo methods provide a way to estimate these integrals by statistically sampling a subset of configuration space, and these methods provide 1/√ N convergence regardless of dimension. For many problems involving the quantum mechanics of molecules there exists a large time scale separation between the high-frequency internal vibrations, and low-frequency intermolecular motions. This separation motivates the rigid-body approximation which freezes internal degrees of freedom in order to study intermolecular effects. The reduction in the dimensionality of configuration space further increases the range of accessible problems. This thesis is devoted to the construction and implementation of algorithms which incorporate the rigid-body approximation into existing Monte Carlo methods for solving the quantum mechanical many-body problem. Monte Carlo estimators are constructed as averages over samples drawn from some probability distribution. If this distribution is known in closed form the samples can be generated by application of the Metropolis algorithm. In most cases the distribution is not known in closed form or even representable with a finite number of variables. If this distribution is the dominant eigenstate of some known operator then a stochastic implementation of the power method can be used to generate the required samples. For the quantum mechanical problem this operator can be taken to be the imaginary-time evolution operator and its application can be represented in terms of random walks. For rigid bodies, this method involves the implementation of rotational Brownian motion. The use of quaternion algebra to implement this rotational motion enhances simplicity, performance, and numerical stability. The method described above can be generalized to investigate excited state properties using correlation function Monte Carlo which is a Monte Carlo implementation of the Rayleigh-Ritz variational method. This generalization requires the construction of a trial subspace which is then subjected to the variational method resulting in a generalized eigenvalue problem. It is important to represent optimized trial states accurately and efficiently. For this purpose, we write trial states as functions of invariant polynomials of the interparticle distances. By reducing the number of free interparticle distances, the rigid-body approximation greatly simplifies
Determining the dynamics of interacting integrable many-particle quantum systems at finite times after homogeneous quantum quenches is a long-standing challenge. We present a Monte Carlo sampling scheme that numerically evaluates the Lehmann representation for time-dependent expectation values of local operators, allowing us to access system sizes and times significantly beyond the reach of existing methods. The approach accommodates both the full Lehmann sum and the Quench Action formalism. We benchmark against exact results for non-interacting lattice and continuum models and short-time results at weak interactions, finding excellent agreement. We apply the method to quantum quenches from a Bose-Einstein condensate in the repulsive Lieb-Liniger model and determine the time evolution of the order parameter for a wide range of interaction strengths. We discuss the emergence of a "sign problem" for more general dynamical correlators and setups.
Quantum Averages and Statistical Samplings In this chapter, we discuss the general framework in which the variational Monte Carlo methods are defined and few important implementations for interacting systems of bosons and fermions on the lattice. The main advantage of considering this approach relies on the variational principle that has been shown in section 1.4: the energy of a given quantum state is always bounded from below by the exact ground-state one, giving us the route to obtain the best possible solution to the problem. In most cases, a suitable parametrization of the variational wave function allows us to consider a wide range of different quantum phases (e.g., metals, superconductors, and insulators). By performing an optimization of the parameters, we can reach the lowest-energy state, which is expected to capture the correct ground-state behavior. Therefore, variational wave functions represent a flexible and valuable approach to get important insights into the low-energy properties of models that cannot be solved by exact methods. By contrast, the main limitation of this approach is the fact that it is based on a given Ansatz , which may contain a relevant bias that cannot be removed within the chosen parametrization. We also mention that variational wave functions can be easily defined and treated for a wide class of models, irrespective of the range of interactions and the dimension of the local (i.e., single-site) Hilbert space, which can be even infinite and does not need the use of an uncontrolled cutoff to work with a finite-dimensional space. In this respect, variational Monte Carlo is better than other methods, like densitymatrix renormalization group or tensor-network methods in which the complexity dramatically increases with both the range of the interaction and the dimension of the local Hilbert space (White, 1992; Schollwöck, 2005, 2011). Let us start by describing the general framework in which variational Monte Carlo methods are defined. First of all, we fix a complete basis set in the Hilbert space, in which (for simplicity) the states are taken to be orthogonal and normalized such that: Then, any quantum state can be written as: In turn, the expectation value of an operator over a given variational wave function takes the following form: The main problem in evaluating the expectation value is that the number of configurations in the sum is exponentially large with the number of particles.
Reliably simulating two-dimensional many-body quantum dynamics with projected entangled pair states (PEPS) has long been a difficult challenge. In this work, we overcome this barrier for low-energy quantum dynamics by developing a stable and efficient time-dependent variational Monte Carlo (tVMC) framework for PEPS. By analytically removing all gauge redundancies of the PEPS manifold and exploiting tensor locality, we obtain a numerically well-conditioned tVMC equation. This enables long-time evolution in previously inaccessible regimes. We explain how the difficulties in the traditional approach, particularly those associated with gauge redundancies, are resolved within tVMC. We demonstrate the power and generality of the method through five representative real-time local quench dynamics in two dimensions: (I) chiral edge propagation in a free-fermion Chern insulator; (II) vison propagation in a pure Z2 gauge theory; (III) vison confinement dynamics in a Z2 lattice gauge theory coupled to Higgs field; (IV) fractionalized charge transport in a fractional Chern insulator; and (V) superfluidity and critical velocity in interacting bosons. All simulations are performed on >= 10 x 10 lattices with evolution times beyond T = 10 using modest computational resources. In addition, we also simulate the paradigmatic dynamics of the Ising model following a global quench at the critical transverse field, and obtain, with modest bond dimension, agreement with previous results. The method significantly extends the reach of classical tensor-network simulations for studying elementary excitations in quantum many-body systems in real-time and provides a valuable computational counterpart to emerging quantum simulators. As a by-product in the development, we also present a new form of minSR, which is more stable and offers a new perspective on tVMC.