The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties or pure-state quantum dynamics of quantum systems. Finite-temperature physics are much less explored, and existing literature mainly consider equilibrium properties. Here we present a variational quantum simulation protocol based on the thermofield dynamics formalism to simulate the dynamical and non-equilibrium finite-temperature properties of quantum systems with near-term quantum computers. Compared to previous approaches in computing the equilibrium dynamical properties, our approach does not require the computationally expensive initial state sampling. More importantly, our approach is capable of simulating non-equilibrium phenomena which have not been previously explored with quantum computers. Numerical simulations of molecular absorption spectrum and spin quenched dynamics affirm the capability of our method.
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties or pure-state quantum dynamics of quantum systems. Finite-temperature physics are much less explored, and existing literature mainly consider equilibrium properties. Here we present a variational quantum simulation protocol based on the thermofield dynamics formalism to simulate the dynamical and non-equilibrium finite-temperature properties of quantum systems with near-term quantum computers. Compared to previous approaches in computing the equilibrium dynamical properties, our approach does not require the computationally expensive initial state sampling. More importantly, our approach is capable of simulating non-equilibrium phenomena which have not been previously explored with quantum computers. Numerical simulations of molecular absorption spectrum and spin quenched dynamics affirm the capability of our method.
Wave function methods have offered a robust, systematically improvable means to study ground-state properties in quantum many-body systems. Theories like coupled cluster and their derivatives provide highly accurate approximations to the energy landscape at a reasonable computational cost. Analogues of such methods to study thermal properties, though highly desirable, have been lacking because evaluating thermal properties involve a trace over the entire Hilbert space, which is a formidable task. Besides, excited-state theories are generally not as well studied as ground-state ones. In this mini-review, we present an overview of a finite-temperature wave function formalism based on thermofield dynamics to overcome these difficulties. Thermofield dynamics allows us to map the equilibrium thermal density matrix to a pure state, i.e., a single wave function, albeit in an expanded Hilbert space. Ensemble averages become expectation values over this so-called thermal state. Around this thermal state, we have developed a procedure to generalize ground-state wave function theories to finite temperatures. As explicit examples, we highlight formulations of mean-field, configuration interaction, and coupled cluster theories for thermal properties of Fermions in the grand-canonical ensemble. To assess the quality of these approximations, we also show benchmark studies for the one-dimensional Hubbard model, while comparing against exact results. We will see that the thermal methods perform similarly to their ground-state counterparts, while merely adding a prefactor to the asymptotic computational cost. They also inherit all the properties, good or bad, from the ground-state methods, signifying the robustness of our formalism and the scope for future development.
We present a variational approach for quantum simulators to realize finite temperature Gibbs states by preparing thermofield double (TFD) states. Our protocol is motivated by the quantum approximate optimization algorithm and involves alternating time evolution between the Hamiltonian of interest and interactions which entangle the system and its auxiliary counterpart. As a simple example, we demonstrate that thermal states of the 1D classical Ising model at any temperature can be prepared with perfect fidelity using L/2 iterations, where L is system size. We also show that a free fermion TFD can be prepared with nearly optimal efficiency. Given the simplicity and efficiency of the protocol, our approach enables near-term quantum platforms to access finite temperature phenomena via preparation of thermofield double states.
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects arise at the nano-scale, these systems are difficult to simulate on classical computers. Quantum computers can efficiently simulate quantum many-body systems, yet current quantum algorithms for calculating thermal properties of these systems incur significant computational costs in that they either prepare the full thermal state on the quantum computer, or they must sample a number of pure states from a distribution that grows with system size. Canonical thermal pure quantum (TPQ) states provide a promising path to estimating thermal properties of quantum materials as they neither require preparation of the full thermal state nor require a growing number of samples with system size. Here, we present an algorithm for preparing canonical TPQ states on quantum computers. We compare three different circuit implementations for the algorithm and demonstrate their capabilities in estimating thermal properties of quantum materials. Due to its increasing accuracy with system size and flexibility in implementation, we anticipate that this method will enable finite temperature explorations of relevant quantum materials on near-term quantum computers.
Non-equilibrium quantum phase transitions (NEQPTs) represent a frontier in condensed matter physics and quantum statistical mechanics, characterized by abrupt changes in the steady-state properties of open quantum systems or by critical dynamics in closed systems far from thermal equilibrium. Unlike their equilibrium counterparts, NEQPTs are profoundly influenced by driving forces, dissipation, and the specific dynamics of quantum quenches. Understanding these complex phenomena requires theoretical frameworks that can accurately capture both strong correlations and real-time evolution in the presence of environmental interactions. Traditional theoretical tools, such as purely variational methods or purely perturbative expansions, often fall short when dealing with the intricate interplay of coherent and incoherent processes characteristic of NEQPTs. Variational approaches, while adept at capturing ground state properties and short-time dynamics within a chosen ansatz, struggle with long-time thermalization and the inclusion of subtle quantum and thermal fluctuations beyond the variational manifold. Conversely, perturbative methods, particularly those based on the Keldysh formalism, can systematically include interactions and environmental effects but typically rely on a small expansion parameter, limiting their applicability to weakly interacting or weakly driven regimes. This paper proposes a novel "Variational-Perturbative Unification" framework designed to overcome these limitations. The core idea is to combine the strengths of both approaches: using a variational ansatz to capture the dominant non-equilibrium many-body state or dynamics, and then systematically incorporating quantum and thermal fluctuations, as well as dissipation, through a perturbative expansion around this optimized variational state. This hybrid methodology aims to provide a robust and accurate description of NEQPTs, offering insights into critical exponents, universality classes, and the dynamic pathways to steady states. We explore the theoretical underpinnings of this unified approach, discuss its potential applications to driven-dissipative systems and quantum quenches, and highlight how it can reveal novel non-equilibrium phenomena.
Abstract The preparation of thermal equilibrium states is important for the simulation of condensed matter and cosmology systems using a quantum computer. We present a method to prepare such mixed states with unitary operators and demonstrate this technique experimentally using a gate-based quantum processor. Our method targets the generation of thermofield double states using a hybrid quantum-classical variational approach motivated by quantum-approximate optimization algorithms, without prior calculation of optimal variational parameters by numerical simulation. The fidelity of generated states to the thermal-equilibrium state smoothly varies from 99 to 75% between infinite and near-zero simulated temperature, in quantitative agreement with numerical simulations of the noisy quantum processor with error parameters drawn from experiment.