Decoherence in nanostructures and quantum systems

We study finite-dimensional open quantum systems in contact with macroscopic equilibrium systems at their boundaries such that the system density matrix $\ensuremath{\rho}$ evolves via a Lindbladian, $\stackrel{\ifmmode \dot{}\else \.{}\fi{}}{\ensuremath{\rho}}=\ensuremath{-}i[H,\ensuremath{\rho}]+\mathcal{D}\ensuremath{\rho}$. Here $H$ is the Hamiltonian of the system and $\mathcal{D}$ is the dissipator. We consider the case where the system consists of two parts, the ``boundary'' $A$ and the ``bulk'' $B$, and $\mathcal{D}$ acts only on $A$, so $\mathcal{D}={\mathcal{D}}_{A}\ensuremath{\bigotimes}{\mathcal{I}}_{B}$, where ${\mathcal{I}}_{B}$ is the identity superoperator on part $B$. Let ${\mathcal{D}}_{A}$ be ergodic, so ${\mathcal{D}}_{A}{\ensuremath{\pi}}_{A}=0$ only for one unique density matrix ${\ensuremath{\pi}}_{A}$. We show that any stationary density matrix $\overline{\ensuremath{\rho}}$ on the full system which commutes with $H$ must be of the product form $\overline{\ensuremath{\rho}}={\ensuremath{\pi}}_{A}\ensuremath{\bigotimes}{\ensuremath{\rho}}_{B}$ for some ${\ensuremath{\rho}}_{B}$. This rules out finding any ${\mathcal{D}}_{A}$ that has the Gibbs measure ${\ensuremath{\rho}}_{\ensuremath{\beta}}={e}^{\ensuremath{-}\ensuremath{\beta}H}/Z(\ensuremath{\beta})$ as a stationary state with $\ensuremath{\beta}\ensuremath{\ne}0$, unless there is no interaction between parts $A$ and $B$. We give criteria for the uniqueness of the stationary state $\overline{\ensuremath{\rho}}$ for systems with interactions between $A$ and $B$. Related results for nonergodic cases are also discussed.

The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting non-unitary dynamics make quantum simulation challenging with only unitary quantum gates. In this work, we present an innovative and scalable method to simulate open quantum systems using quantum computers. We define an adjoint density matrix as a counterpart of the true density matrix, which reduces to a mixed-unitary quantum channel and thus can be effectively sampled using quantum computers. This method has several benefits, including no need for auxiliary qubits and noteworthy scalability. Moreover, some long-time properties like steady states and the thermal equilibrium can also be investigated as the adjoint density matrix and the true dissipated one converge to the same state. Finally, we present deployments of this theory in the dissipative quantum XY model for the evolution of correlation and entropy with short-time dynamics and the disordered Heisenberg model for many-body localization with long-time dynamics. This work promotes the study of real-world many-body dynamics with quantum computers, highlighting the potential to demonstrate practical quantum advantages.

Thermofield dynamics (TFD) is a powerful framework for accounting for thermal effects in a wave function setting and has been extensively used in physics and quantum optics. TFD relies on a duplicated state space and creates a correlated two-mode thermal state via a Bogoliubov transformation acting on the vacuum state. However, a very useful variant of TFD uses the vacuum state as the initial condition and transfers the Bogoliubov transformation into the propagator. This variant, referred to here as the inverse Bogoliubov transformation (iBT) variant, has recently been applied to vibronic coupling problems and coupled-oscillator Hamiltonians in a chemistry context, where the method is combined with efficient tensor network methods for high-dimensional quantum propagation. In the iBT-TFD representation, the mode expectation values are clearly defined and easy to calculate, but the thermalized reduced particle distributions, such as the reduced 1-particle densities or Wigner distributions, are highly non-trivial due to the Bogoliubov back-transformation of the original thermal TFD wave function. Here, we derive formal expressions for the reduced 1-particle density matrix (1-RDM) that use the correlations between the real and tilde modes encoded in the associated reduced 2-particle density matrix. We apply this formalism to define the 1-RDM and the Wigner distributions in the special case of a thermal harmonic oscillator. Moreover, we discuss several approximate schemes that can be extended to higher-dimensional distributions. These methods are demonstrated for the thermal reduced 1-particle density of an anharmonic oscillator.

Absolute separable states is a kind of separable state that remain separable under the action of any global unitary transformation. These states may or may not have quantum correlation and these correlations can be measured by quantum discord. We find that the absolute separable states are useful in quantum computation even if it contains infinitesimal quantum correlation in it. Thus to search for the class of two-qubit absolute separable states with zero discord, we have derived an upper bound for $$Tr(\varrho ^{2})$$ , where $$\varrho $$ denoting all zero discord states. In general, the upper bound depends on the state under consideration but if the state belong to some particular class of zero discord states then we found that the upper bound is state independent. Later, it is shown that among these particular classes of zero discord states, there exist sub-classes which are absolutely separable. Furthermore, we have derived necessary conditions for the separability of a given qubit–qudit states. Then, we used the derived conditions to construct a ball for $$2\otimes d$$ quantum system described by $$Tr(\rho ^{2})\le Tr(X^{2})+2Tr(XZ)+Tr(Z^{2})$$ , where the $$2\otimes d$$ quantum system is described by the density operator $$\rho $$ which can be expressed by block matrices X, Y and Z with $$X,Z\ge 0$$ . In particular, for qubit–qudit system, we show that the newly constructed ball contain larger class of absolute separable states compared to the ball described by $$Tr(\rho ^{2})\le \frac{1}{3}$$ . Lastly, we have derived the necessary condition in terms of purity for the absolute separability of a qubit–qudit system under investigation.

The statistical analysis of energy levels, a powerful tool in the study of quantum systems, is applicable to discrete spectra. Here we propose an approach to carry level statistics over to continuous energy spectra, paradoxical as this may sound at first. The approach proceeds in three steps, first a discretization of the spectrum by cutoffs, then a statistical analysis of the resulting discrete spectra, and finally a determination of the limit distributions as the cutoffs are removed. In this way the notions of Wigner and Poisson distributions for nearest-neighbor spacing (NNS), usually associated with quantum chaos and regularity, can be carried over to systems with a purely continuous energy spectrum. The approach is demonstrated for the hydrogen atom in perpendicular electric and magnetic fields. This system has a purely continuous energy spectrum from -\ensuremath{\infty} to \ensuremath{\infty}. Depending on the field parameters, we find for the NNS a Poisson or a Wigner distribution, or a transitional behavior. We also outline how to determine physically relevant resonances in our approach by a stabilization method.

Classic computing can take credit for technology ranging from mobile phones to supercomputers. But in recent years, a budding counterpart to these conventional devices has emerged: quantum computers. Whereas classic computing sometimes fails to solve complex calculations, such as factoring hundred-digit numbers, quantum computing holds the potential to easily tackle such problems. The field of quantum computing has attracted researchers, such as National Academy of Sciences member Christopher Monroe. An experimental atomic physicist at the University of Maryland and fellow of the Joint Quantum Institute and the Joint Center for Quantum Information and Computer Science in Maryland, Monroe uses lasers to exploit atomic particles to study complex computational problems. Monroe spoke to PNAS about how quantum computing might evolve. Christopher Monroe. > PNAS:Can you describe some of the basic mechanics of quantum computing? > Monroe:It all comes down to the superposition principle, in which a quantum system can exist in multiple states at the same time. Consider the fundamental unit of information: the bit. A bit is binary information that can be a 0 or a 1. A quantum bit, or qubit, can be in a superposition of both 0 and 1 as long as it’s isolated and unobserved. A single qubit is pretty trivial, but when you put many qubits together, there become exponentially many possibilities. > > Let’s consider 300 qubits. That’s an interesting number because the number of possible configurations, 2300, is more than the number of particles in the universe. You could never simulate what happens with 300 qubits on a classical machine; there’s not enough stuff in the universe to do it. The magic with quantum is the power of exponential growth: every time you add a qubit, you double the number of configurations. > > But to control these qubits and exploit this massive storage, we …

FeynDyn: A MATLAB program for fast numerical Feynman integral calculations for open quantum system dynamics on GPUs

In this work, the use of the Boltzmann collision operator for dissipative quantum transport is analyzed. Its mathematical role on the description of the time-evolution of the density matrix during a collision can be understood as processes of adding and subtracting states. We show that unphysical results can be present in quantum simulations when the old states (that built the density matrix associated to an open system before the collision) are different from the additional states generated by the Boltzmann collision operator. As a consequence of the Fermi Golden rule, the new generated sates are usually eigenstates of the momentum or kinetic energy. Then, the different time-evolutions of old and new states involved in a collision process can originate negative values of the charge density, even longer after the collision. This unphysical feature disappears when the Boltzmann collision operator generates states that were already present in the density matrix of the quantum system before the collision. Following these ideas, in this paper, we introduce an algorithm that models phonon-electron interactions through the Boltzmann collision operator without negative values of the charge density. The model only requires the exact knowledge, at all times, of the states that build the density matrix of the open system.

Density matrices are positively semi-definite Hermitian matrices with unit trace that describe the states of quantum systems. Many quantum systems of physical interest can be represented as high-dimensional low rank density matrices. A popular problem in {\it quantum state tomography} (QST) is to estimate the unknown low rank density matrix of a quantum system by conducting Pauli measurements. Our main contribution is twofold. First, we establish the minimax lower bounds in Schatten $p$-norms with $1\leq p\leq +\infty$ for low rank density matrices estimation by Pauli measurements. In our previous paper, these minimax lower bounds are proved under the trace regression model with Gaussian noise and the noise is assumed to have common variance. In this paper, we prove these bounds under the Binomial observation model which meets the actual model in QST. Second, we study the Dantzig estimator (DE) for estimating the unknown low rank density matrix under the Binomial observation model by using Pauli measurements. In our previous papers, we studied the least squares estimator and the projection estimator, where we proved the optimal convergence rates for the least squares estimator in Schatten $p$-norms with $1\leq p\leq 2$ and, under a stronger condition, the optimal convergence rates for the projection estimator in Schatten $p$-norms with $1\leq p\leq +\infty$. In this paper, we show that the results of these two distinct estimators can be simultaneously obtained by the Dantzig estimator. Moreover, better convergence rates in Schatten norm distances can be proved for Dantzig estimator under conditions weaker than those needed in previous papers. When the objective function of DE is replaced by the negative von Neumann entropy, we obtain sharp convergence rate in Kullback-Leibler divergence.

Quantum computing is a multidisciplinary field at the intersectionof quantum physics, computer science, and mathematics, aiming to har-ness quantum mechanical phenomena for computational advantage. Thisarticle provides a comprehensive review of both the foundational princi-ples and advanced theoretical models of quantum computing. We beginwith the basic framework of quantum computation, introducing the con-cept of qubits as two-level quantum systems, the linear algebra of Hilbertspaces, Dirac’s bra–ket notation, and the postulates of quantum mechan-ics (state superposition, unitary evolution, and projective measurement).We then discuss quantum logic gates and circuits, highlighting how clas-sical reversible computation principles extend to universal quantum gatesets. Next, we survey key quantum algorithms (from Shor’s factoring toGrover’s searching and beyond) and the complexity-theoretic implicationsof quantum computers, contrasting the class BQP with classical complex-ity classes. We cover the theoretical foundations of quantum error cor-rection and fault tolerance, explaining how quantum information can beprotected from decoherence using redundancy and how fault-tolerant pro-tocols can, in principle, allow scalable quantum computation despite noisyhardware. We then explore advanced models and paradigms of quantumcomputation, including measurement-based quantum computing (one-wayquantum computing), topological quantum computation with anyons, adi-abatic quantum computing and quantum annealing, continuous-variablequantum computing, and related approaches. We also provide an overviewof quantum information theory as it relates to computation, discussingentanglement, quantum entropy, and information-theoretic limits like theHolevo bound. Finally, we review the leading physical implementations(quantum hardware models) of quantum computers—trapped ions, super-conducting circuits, photonic systems, solid-state spin qubits, and oth-ers—outlining the challenges and achievements of each approach.

Quantum coherence dynamics of spin pairs in many-spin cluster

Quantum information theory has provided the formal framework for describing how information is stored, transmitted, and transformed in physical quantum systems [Renes, 2022; Tomamichel, 2015; Wilde, 2013]. Its entropic formulations underpin our understanding of quantum computation, communication, and cryptography. Yet this theory traditionally treats all quantum operations as freely available, ignoring computational restrictions. In practice, however, any manipulation of quantum information must be performed by devices of bounded complexity and runtime. Capturing such realistic constraints requires extending quantum information theory to include computational efficiency as a fundamental component. This work takes a first step toward building a computational version of quantum information theory, one that treats efficiency as part of the theory itself. The goal is to understand how the behavior of quantum information changes when the parties involved can only perform computationally efficient operations. This approach bridges the abstract, ideal setting of quantum information theory with the practical limitations of real quantum devices, offering a means to study information processing under realistic resource constraints. At the center of this work are two new quantities: the quantum computational min-entropy and the quantum computational max-entropy. These entropies extend standard quantum entropies by explicitly limiting the computational power of the observer or adversary. The quantum computational min-entropy captures how unpredictable a quantum system A remains to an observer holding system B, when that observer is restricted to quantum circuits of bounded size. Formally, for a bipartite state ρ_{AB}, we define {H^c}^s_{min}(A|B)_{ρ} ≔ -log d_A max_{ℰ^s_{B→A'}} F((𝕀_A ⊗ ℰ^s)(ρ_{AB}),|Φ_{AA'}⟩⟨Φ_{AA'}|) , where the maximization is over quantum channels that can be implemented by circuits of size at most s, and F denotes fidelity with a maximally entangled state. In the classical setting, the min-entropy can be expressed through the maximal probability of correctly guessing a random variable given some side-information. In the fully quantum setting, this idea extends to uncertainty about quantum information [König et al., 2009], quantifying how well one system can be inferred from another using local quantum operations. Our definition generalizes this operational viewpoint by restricting the computational power of the observer to efficient quantum circuits. This definition extends the operational meaning of the information-theoretic quantum min-entropy [König et al., 2009] by incorporating computational constraints, and it provides the fully quantum counterpart of the classical unpredictability entropy [Hsiao et al., 2007]. We establish fundamental properties for the computational min-entropy, including monotonicity in the circuit size and smoothing parameters, efficient data-processing inequalities, and fully quantum leakage and purification chain rules, which were left as open questions in earlier definitions of quantum computational entropies [Yi-Hsiu Chen et al., 2017; Munson et al., 2025]. For classical–quantum states, it coincides with the previously defined quantum computational unpredictability entropy [Noam Avidan and Rotem Arnon, 2025], showing that the new definition correctly generalizes known results. We also introduce the quantum computational max-entropy through a duality relation [Tomamichel et al., 2010] with the min-entropy using a fixed purification. Finally, we prove unconditional separations between the computational and information-theoretic entropies, demonstrating that computational restrictions can fundamentally alter entropic behavior even for simple states. These results establish the fundamental mathematical framework for studying quantum information within realistic computational constraints. By integrating efficiency directly into entropic quantities, they open the door to a fully developed computational quantum information theory that parallels its information-theoretic counterpart. Such a framework provides the foundation for analyzing cryptographic security against computationally bounded quantum adversaries [Noam Avidan and Rotem Arnon, 2025] and the limits of efficient quantum state manipulation. More broadly, it suggests that many core notions in quantum information theory may have refined computational analogues yet to be explored.

Recently it has become clear, that a key issue in quantum computation is understanding how interaction with the environment, or decoherence, affects the computational power of quantum computers. We adopt the standard physical method of describing systems which are interwound with their environment by density matrices, and within this framework define a model of decoherence in quantum computation. Our results show that the computational power of decohered quantum computers depends strongly on the amount of parallelism in the computation. We first present a simulation of decohered sequential quantum computers, on a classical probabilistic Turing machine, and prove that the expected slowdown of this simulation is polynomial in time and space of the quantum computation, for any non zero decoherence rate. Similar results hold for quantum computers that are allowed to operate on logarithmic number of qubits at a time. For decohered quantum circuits (with local gates), the situation is more subtle and depends on the decoherence rate, /spl eta/. We find that our simulation is efficient for circuits with decoherence rate /spl eta/ higher than some constant /spl eta//sub 1/ but exponential for a general (random) circuit subjected to decoherence rate lower than some constant /spl eta//sub 2/. The transition from exponential cost to polynomial cost happens in a short range of decoherence rates. We use computer experiments to exhibit the phase transitions in various quantum circuits.

Recent improvements in control of quantum systems make it seem feasible to finally build a quantum computer within a decade. While it has been shown that such a quantum computer can in principle solve certain small electronic structure problems and idealized model Hamiltonians, the highly relevant problem of directly solving a complex correlated material appears to require a prohibitive amount of resources. Here, we show that by using a hybrid quantum-classical algorithm that incorporates the power of a small quantum computer into a framework of classical embedding algorithms, the electronic structure of complex correlated materials can be efficiently tackled using a quantum computer. In our approach, the quantum computer solves a small effective quantum impurity problem that is self-consistently determined via a feedback loop between the quantum and classical computation. Use of a quantum computer enables much larger and more accurate simulations than with any known classical algorithm, and will allow many open questions in quantum materials to be resolved once a small quantum computer with around one hundred logical qubits becomes available.

We evaluate the density matrix of an arbitrary quantum mechanical system in terms of the quantities pertinent to the solution of the time-dependent density functional theory (TDDFT) problem. Our theory utilizes the adiabatic connection perturbation method of Görling and Levy, from which the expansion of the many-body density matrix in powers of the coupling constant λ naturally arises. We then find the reduced density matrix ρ_{λ}(r,r^{'},t), which, by construction, has the λ independent diagonal elements ρ_{λ}(r,r,t)=n(r,t), n(r,t) being the particle density. The off-diagonal elements of ρ_{λ}(r,r^{'},t) contribute importantly to the processes unaccessible via the density, directly or by the use of the known TDDFT functionals. Of those, we consider the momentum-resolved photoemission, doing this to the first order in λ, i.e., on the level of the exact exchange theory. In illustrative calculations of photoemission from the quasi-2D electron gas and isolated atoms, we find quantitatively strong and conceptually far-reaching differences with the independent-particle Fermi's golden rule formula.