The density matrix in the non-Hermitian approach to open quantum system dynamics

Information scrambling refers to the phenomenon in which local quantum information in a many-body system becomes dispersed throughout the entire system under unitary evolution. It has been extensively studied in closed quantum systems, where it is quantified by operator size growth, revealing deep connections between condensed matter physics, high-energy physics, and quantum information. However, when extending the study of operator size dynamics to open quantum systems, two different definitions of operator size distributions emerge. These definitions are based on different treatments of the bath. In this work, we aim to establish a unified picture for operator size dynamics in open quantum systems, using the solvable Brownian SYK models at generic system size. In particular, we provide the conditions under which the signature of scrambling transition — discovered using one particular definition — appears in operator size dynamics under the other definition. Additionally, we extend previous studies by exploring finite-size effects that are not captured by the scramblon theory. Our results provide a refined understanding of operator size dynamics in open quantum systems.

A new approach to theory and simulation of the non-Markovian dynamics of open quantum systems is presented. It is based on identification of a parameter which is uniformly bounded on wide time intervals: the occupation of the virtual cloud of quanta. By ‘virtual’ we denote those bath excitations which were emitted by the open system, but eventually will be reabsorbed before any measurement of the bath state. A useful property of the virtual cloud is that the number of its quanta is expected to saturate on long times, since physically this cloud is a (retarded) polarization of the bath around the system. Therefore, the joint state of open system and virtual cloud (we call it dressed state) can be accurately represented in a truncated basis of Fock states, on a wide time scale. At the same time, there can be an arbitrarily large number of the observable quanta (which survive up to measurement), especially if the open system is under driving. However, it turns out that the statistics of the bath-measurement outcomes is classical (in a suitable measurement basis): one can employ a Monte Carlo sampling of these outcomes. Therefore, it is possible to efficiently simulate the dynamics of the observable quantum field. In this work we consider the bath measurement with respect to the coherent states, which yields the Husimi function as the positive (quasi)probability distribution of the outcomes. The joint evolution of the dressed state and the corresponding outcome is called the dressed quantum trajectory. The Monte Carlo sampling of these trajectories yields a stochastic simulation method with promising convergence properties on wide time scales.

Non-Markovian open quantum systems represent the most general dynamics when the quantum system is coupled with a bath environment. The quantum dynamics arising from many important applications are non-Markovian. Although for special cases, such as Hamiltonian evolution and Lindblad evolution, quantum simulation algorithms have been extensively studied, efficient quantum simulations for the dynamics of non-Markovian open quantum systems remain underexplored. The most immediate obstacle for studying such systems is the lack of a universal succinct description of their dynamics. In this work, we fulfill the gap of studying such dynamics by (1) providing a succinct representation of the dynamics of non-Markovian open quantum systems with quantifiable error, and (2) developing an efficient quantum algorithm for simulating such dynamics with cost $${\mathcal {O}}(t\, \textrm{polylog}(t/\epsilon ))$$ for evolution time t and precision $$\epsilon $$ . Our derivation of the succinct representation is based on stochastic Schrödinger equations, which could lead to new alternatives to deal with open quantum systems as well.

This paper discusses several methods for describing the dynamics of open quantum systems, where the environment of the open system is infinite-dimensional. These are purifications, phase space forms, master equation and liouville equation forms. The main contribution is in using Feynman-Kac formalisms to describe the infinite-demsional components.

We introduce simple diagrams and rules to calculate the exact time-local master equation for an arbitrary open quantum system interacting with a bath. In it, the time-convolutionless generator is expanded in the system-bath coupling to all orders, and the $n\mathrm{th}$-order contribution is expressed by the superoperators generated from the system operator in the system-bath coupling and the associated $n$-point nonequilibrium correlation functions of the environment operators. This theory generalizes previous attempts to obtain the time-convolutionless generator and provides a general framework to study the non-Markovian, nonequilibrium dynamics of open quantum systems.

Photovoltaic devices, electrochemical cells, catalysis processes, light emitting diodes, scanning tunneling microscopes, molecular electronics, and related devices have one thing in common: open quantum systems where energy and matter are not conserved. Traditionally quantum chemistry is confined to isolated and closed systems, while quantum dissipation theory studies open quantum systems. The key quantity in quantum dissipation theory is the reduced system density matrix. As the reduced system density matrix is an O(M! × M!) matrix, where M is the number of the particles of the system of interest, quantum dissipation theory can only be employed to simulate systems of a few particles or degrees of freedom. It is thus important to combine quantum chemistry and quantum dissipation theory so that realistic open quantum systems can be simulated from first-principles. We have developed a first-principles method to simulate the dynamics of open electronic systems, the time-dependent density functional theory for open systems (TDDFT-OS). Instead of the reduced system density matrix, the key quantity is the reduced single-electron density matrix, which is an N × N matrix where N is the number of the atomic bases of the system of interest. As the dimension of the key quantity is drastically reduced, the TDDFT-OS can thus be used to simulate the dynamics of realistic open electronic systems and efficient numerical algorithms have been developed. As an application, we apply the method to study how quantum interference develops in a molecular transistor in time domain. We include electron-phonon interaction in our simulation and show that quantum interference in the given system is robust against nuclear vibration not only in the steady state but also in the transient dynamics. As another application, by combining TDDFT-OS with Ehrenfest dynamics, we study current-induced dissociation of water molecules under scanning tunneling microscopy and follow its time dependent dynamics. Given the rapid development in ultrafast experiments with atomic resolution in recent years, time dependent simulation of open electronic systems will be useful to gain insight and understanding of such experiments. This Account will mainly focus on the practical aspects of the TDDFT-OS method, describing the numerical implementation and demonstrating the method with applications.

We present a renormalization group (RG) method which allows for an analytical study of the transient dynamics of open quantum systems on all time scales. Whereas oscillation frequencies and decay rates of exponential time evolution follow from the fixed point positions, the long-time behavior of pre-exponential functions is related to the scaling behavior around the fixed points. We show that certain terms of the RG flow are only cut off by inverse time, which leads to a difference between infrared and ultraviolet scaling. An evaluation for the ohmic spin boson model at weak damping reveals significant deviations from previous predictions in the long-time regime. We propose that weak coupling problems for stationary quantities can in principle turn into strong coupling ones for the determination of the long-time behavior.

The generalized quantum master equation (GQME) provides a general and formally exact framework for simulating the reduced dynamics of open quantum systems. The recently introduced modified approach to the GQME (M-GQME) corresponds to a specific implementation of the GQME that is geared toward simulating the dynamics of the electronic reduced density matrix in systems governed by an excitonic Hamiltonian. Such a Hamiltonian, which is often used for describing energy and charge transfer dynamics in complex molecular systems, is given in terms of diabatic electronic states that are coupled to each other and correspond to different nuclear Hamiltonians. Within the M-GQME approach, the effect of the nuclear degrees of freedom on the time evolution of the electronic density matrix is fully captured by a memory kernel superoperator, which can be obtained from short-lived (compared to the time scale of energy/charge transfer) projection-free inputs. In this paper, we test the ability of the M-GQME to predict the energy transfer dynamics within a seven-state benchmark model of the Fenna-Matthews-Olson (FMO) complex, with the short-lived projection-free inputs obtained via the Ehrenfest method. The M-GQME with Ehrenfest-based inputs is shown to yield accurate results across a wide parameter range. It is also found to dramatically outperform the direct application of the Ehrenfest method and to provide better-behaved convergence with respect to memory time in comparison to an alternative implementation of the GQME approach previously applied to the same FMO model.

The repeated interaction model provides a framework for emulating and analyzing the dynamics of open quantum systems. We explore here the dynamics generated by this protocol in a system that is simultaneously coupled to two baths through noncommuting system operators. One bath is made to couple to nondiagonal elements of the system, thus it induces dissipative dynamics, while the other couples to diagonal elements, and by itself it generates pure dephasing. By solving the problem analytically exactly, we show that when both baths act concurrently, a strong systembath coupling gives rise to nonadditive effects in the dynamics. A prominent signature of this nonadditivity is the characteristic slowing down of population relaxation, driven by the influence of the dephasing bath. Beyond dynamics, we investigate the thermodynamic behavior of the model. Previous studies, using quantum master equations, showed that strong system-bath coupling created bath-cooperativity in this model, allowing heat exchange to the dephasing (diagonally coupled) bath. We find instead that, under the repeated interaction scheme, heat flows exclusively to the dissipative bath (coupled through nondiagonal elements). Our results highlight the need for a deeper understanding of the types of open quantum system dynamics and steady-state phenomena that emerge within the repeated interaction framework and the relation of this protocol to other common open quantum system techniques.

In general, nuclei and electrons in condensed matter and/or molecules are entangled, due to the prevailing (electromagnetic) interactions. As a matter of fact, the "environment" interacting with a microscopic system of interest (e.g. a proton) causes the destruction of the entanglement. This process, called decoherence, has until now prevented experimenters from directly accessing atomic and/or nuclear entanglement effects in real experiments. However, our neutron and electron Compton scattering experiments from protons (H-atoms) in several condensed systems and molecules at ambient conditions demonstrated a new striking effect, i.e. an "anomalous" decrease of scattering intensity from protons, which seem to become partially "invisible" to the neutrons. This effect, which has no interpretation within conventional neutron scattering theory, is proposed to be caused by the non-unitary time evolution (due to decoherence) during the ultrashort, but finite, time-window of the neutron-proton scattering process. Due to the large energy (several eV) and momentum (20-200 Å−1) transfers of these experiments the collisional time between the probe particle and a struck proton is 100–1000 attoseconds long. It is shown that, due to this short timescale, the scattering process must be theoretically treated within quantum dynamics of open quantum systems. New experimental neutron Compton scattering results from a single crystal KHCO3 are presented. They provide the first direct evidence for a connection between the momentum distribution and the "anomalous" scattering intensity of H. Additionally, recent experiments with electron-atom Compton scattering at momentum transfers are mentioned, which reveal the presence of this effect even in scattering from single H2 molecules in the gas phase. Theoretical discussions "from first principles" are presented, also in relation to the quantum Zeno effect, which underline the crucial role of decoherence in the considered experiments. The experimental results and their qualitative interpretation show that epithermal neutrons being available at spallation sources (e.g. ISIS/UK, SNS/USA or ESS/Sweden), and electron spectrometers with large scattering angles, provide tools for investigating new physical and chemical phenomena in the sub-femtosecond timescale.

Recently, a "unified" quantum master equationwas derived and shown to be of the Gorini-Kossakowski-Lindblad-Sudarshan form. This equationdescribes the dynamics of open quantum systems in a manner that forgoes the full secular approximation and retains the impact of coherences between eigenstates close in energy. We implement full counting statistics with the unified quantum master equationto investigate the statistics of energy currents through open quantum systems with nearly degenerate levels. We show that, in general, this equationgives rise to dynamics that satisfy fluctuation symmetry, a sufficient condition for the Second Law of Thermodynamics at the level of average fluxes. For systems with nearly degenerate energy levels, such that coherences build up, the unified equation is simultaneously thermodynamically consistent and more accurate than the fully secular master equation. We exemplify our results for a "V" system facilitating energy transport between two thermal baths at different temperatures. We compare the statistics of steady-state heat currents through this system as predicted by the unified equationto those given by the Redfield equation, which is less approximate but, in general, not thermodynamically consistent. We also compare results to the secular equation, where coherences are entirely abandoned. We find that maintaining coherences between nearly degenerate levels is essential to properly capture the current and its cumulants. On the other hand, the relative fluctuations of the heat current, which embody the thermodynamic uncertainty relation, display inconsequential dependence on quantum coherences.

We study the optimal control problem in a non-Markovian open quantum system. The quantum system of interest is coupled to its local environment, which is dissipative in nature and tends to decay the quantum system. Based on the non-Markovian master equation, we study the non-Markovian effects on the system dynamics. The non-Markovian environment has dual effects on the quantum system: the dissipation and the backaction. The dissipation effect makes the system lose of quantum features, whereas the backaction revives it. We further design quantum control laws to control the system. The optimal control principle is studied to steer to quantum state to a target state. Finally, as an example, we used the optimal control method to control the quantum decoherence.

Relaxation and decoherence processes are key features of the dynamics of open quantum systems [1]. In the standard approach one tries to develop appropriate master equations for the open system's reduced density matrix ρS which is given by the partial trace taken over the environmental variables coupled to the open system. Invoking the weak-coupling assumption one can formulate in many cases of physical interest a Markovian quantum master equation for the reduced density matrix, expressing the dynamical laws for the irreversible motion of the open system.

Stochastic quantum molecular dynamics for finite and extended systems

We present a general analysis of the role of initial correlations between the open system and an environment on quantum dynamics of the open system.