The many-body problem in quantum mechanics always presents new challenges and ways to discover new properties of existing materials. The difficulty (if not the impossibility) to solve the many-body problem analytically makes the numerical methods an appealing approach. Here we consider a Python code, which is under development to become an open-source tool to perform studies of finite lattice systems in- and out-of-equilibrium. The code already includes many features, such as studying the dynamical properties of a system using Lanczos adapted time evolution method, temperature-dependent expectation values and groundstate calculations and Optimal control. To expand this code's applicability to a wider range of problems, we added two new functions in the linear sector, they are responsible for computing the density-density response function in the frequency and the time domain. The two new functions were used to study three different clusters with a specific perturbation. We have also created a booklet enriched with worked out examples and details to guide the user through the installation and running process.
The many-body problem in quantum mechanics always presents new challenges and ways to discover new properties of existing materials. The difficulty (if not the impossibility) to solve the many-body problem analytically makes the numerical methods an appealing approach. Here we consider a Python code, which is under development to become an open-source tool to perform studies of finite lattice systems in- and out-of-equilibrium. The code already includes many features, such as studying the dynamical properties of a system using Lanczos adapted time evolution method, temperature-dependent expectation values and groundstate calculations and Optimal control. To expand this code's applicability to a wider range of problems, we added two new functions in the linear sector, they are responsible for computing the density-density response function in the frequency and the time domain. The two new functions were used to study three different clusters with a specific perturbation. We have also created a booklet enriched with worked out examples and details to guide the user through the installation and running process.
yambo is an open source project aimed at studying excited state properties of condensed matter systems from first principles using many-body methods. As input, yambo requires ground state electronic structure data as computed by density functional theory codes such as Quantum ESPRESSO and Abinit. yambo's capabilities include the calculation of linear response quantities (both independent-particle and including electron-hole interactions), quasi-particle corrections based on the GW formalism, optical absorption, and other spectroscopic quantities. Here we describe recent developments ranging from the inclusion of important but oft-neglected physical effects such as electron-phonon interactions to the implementation of a real-time propagation scheme for simulating linear and non-linear optical properties. Improvements to numerical algorithms and the user interface are outlined. Particular emphasis is given to the new and efficient parallel structure that makes it possible to exploit modern high performance computing architectures. Finally, we demonstrate the possibility to automate workflows by interfacing with the yambopy and AiiDA software tools.
The study of quantum dynamics is an increasingly important aspect of atomic, molecular and optical physics, as well as condensed-matter physics and other disciplines. It is essential in order to understand non-equilibrium phenomena which do not fit within the framework of equilibrium thermodynamics, such as many-body localization, dynamical quantum phase transitions, and non-equilibrium steady states in driven-dissipative systems. However, the exact calculation of dynamical observables is extremely difficult in general for several reasons, which makes it challenging for theoretical predictions and analyses to keep pace with rapidly advancing experiments. In this thesis I use and develop several computational methods to investigate the dynamics of quantum many-body systems, with the two goals of better understanding the evolution of local observables and correlation functions in spin and Fermion systems as well as creating and testing more effective numerical methods for solving quantum dynamics problems. I explore quantum dynamics by using Hamiltonian parameter quenches in several commonly-used models in AMO physics and elsewhere: the Fermi-Hubbard model, the XXZ model, and the transverse-Ising model. The first represents a system of short-range interacting Fermions, while the latter two represent spin systems with different spin-spin couplings and magnetic field terms. All of these models can be realized in current experiments. First, I derive an exact solution for an extreme interaction quench in the Fermi-Hubbard model, from a strongly-interacting initial state to a noninteracting final Hamiltonian. From this result I show that there are nontrivial transient connected correlations, despite the fact that the system has very high temperature and a noninteracting Hamiltonian. Those features would suppress such correlations in equilibrium, but the dynamical correlations are still significant. Then, I develop and examine two numerical methods for solving dynamics of the spin expectation values and correlation functions in the transverse-Ising and XXZ models. Both methods rely on approximating a thermodynamically large system with a much smaller and more computationally tractable cluster of lattice sites, or a series of clusters. The first method is a dynamical numerical linked cluster expansion (NLCE). NLCEs have already been used successfully on systems in thermodynamic equilibrium, and I extended the technique to directly compute the dynamics of an observable after a quantum quench. I review the general NLCE method, describe my dynamical variant of it, and compute the quench dynamics of spin and correlation observables in the transverse-Ising and XXZ models. The second method, which I term the adaptive-boundary cluster method, relies on recently refined bounds on information propagation in quantum systems to choose a cluster of lattice sites that minimizes the finite size error bound of a dynamical computation. I briefly review these bounds, and describe a new algorithm which uses them to construct a cluster whose boundary is chosen according to a related error estimate. Such an adaptive-boundary cluster has the property that there exists a computable upper bound on the finite size error of observables measured at the cluster center, and this error bound is nearly minimal when compared to that of other clusters of the same size. I then compute the quench dynamics of spin and correlation observables in the transverse-Ising model using the adaptive boundary clusters. I apply this method to both uniform and strongly disordered systems. To evaluate the effectiveness of both dynamical NLCE and adaptive-boundary clusters, I compare the results obtained using them to results from a standard and general purpose numerical method: exact solvers applied a rectangular cluster with periodic boundary conditions. Both of the new methods usually converge faster and are more accurate than the standard method for comparable cluster sizes. This thesis illustrates that choosing numerical methods which take advantage of the geometric and entanglement structure of the initial state and Hamiltonian can substantially enhance our ability to study quantum dynamics, by reducing the computational cost of numerically exact solutions. I conclude with a discussion of various avenues for future research to build on this work.
Numerical studies on strongly correlated fermionic systems are very complicated and still provide essential problems. The main reason is the exponential growth of the un- derlying Hilbert state space with the system size and the fermionic sign problem for Monte Carlo studies. Among the most widely employed numerical techniques for study- ing two-dimensional quantum many-body systems are cluster extensions of the dynamical mean-field theory (DMFT), e.g. dynamical cluster approximation (DCA). They map an infinitely large multi-dimensional lattice problem to a one-dimensional impurity problem. In 2015 it was shown that the density matrix renormalisation group (DMRG) used as an impurity solver for DMFT (DMFT+DMRG) on the imaginary-frequency axis allows to solve multi-site and multi-band problems extremely fast compared to other solvers. Within this thesis, we further develop this DMRG+DMFT approach to apply the method on real material settings. The step from artificial, completely degenerate multi-band mod- els with simple dispersion relations on a Bethe lattice, studied in 2015, to systems with realistic band structures and lifted degeneracies involves more challenges than originally suspected. In this thesis, we will first recapitulate relevant methods for our approach like matrix prod- uct states, the density matrix renormalisation group and several time evolution methods. In this context we will present several improvements ranging from optimised time evo- lutions to entanglement based optimisations of tensor networks. Second, we will present a very detailed description of the dynamical mean field theory. We will focus on both methodological aspects and implementation details. This chapter is intended to allow other researcher to implement their own DMFT code using DMRG as an impurity solver. Third, we will discuss three different models to show the extent of problems DMRG+ DMFT is able to solve. We will focus on multi-site DCA calculations in the case of the two-dimensional Hubbard model and show that DMRG allows to tackle systems with intermediate interaction strengths at low temperatures, which are unsolvable with other solvers. In the second case, the real material Sr2VO4, we will show the first two-site DCA results for a realistic three-band model. In contrast to assumptions, partly reintroducing the momentum dependence of the self-energy does not improve agreement between exper- imental observations and theoretical results. Finally, we will move on to another realistic three-band model, which describes Sr2RuO4, to show how to deal with the influence of spin-orbit coupling on DMFT. We will present the first low-temperature results for this material and will confirm previous results of simplified model calculations.
The problem of quantum dynamics in open systems has gained attention in recent decades and not the least due to the advances made in quantum transport in molecular systems. The main motivation behind quantum transport and molecular electronics is the futuristic goal to be able at some point to replace, or to complement, the silicon-based technology and to make the electronic devices faster. On a fundamental level, one has to deal with time-dependent processes where electron-electron or electron- phonon interactions are of great importance, and they can cause profound quantitative and qualitative changes on the physical and dynamical properties of electronic systems compared to the non-interacting case. Most of the studies of quantum transport have been focused on the steady-state description while neglecting the short-time dynamics. However, the dynamical effects are of great importance since fast- switching processes play a pivotal role in the operation of future devices. We studied the problem of time-dependent electron transport through the Anderson impurity model by using many-body perturbation theory (MBPT) together with Keldysh Green’s functions as well as with time-dependent density functional theory (TDDFT). These methods were compared with numerically exact time-dependent density-matrix renormalization group (tDMRG) method. We found that the many-body perturbation theory results beyond Hartree-Fock approximation were in close agreement with tDMRG results. In addition we studied the possibility of multistablity in the density and current of an interacting nanoscale junction as well as how to reversibly switch between the multiple solutions in time domain. An accurate theoretical treatment of electron correlation even in as simple model as an interacting electron gas at metallic densities still continues to be a challenge; especially description of features in the photoemission spectra due to electron correlations provides a theoretical challenge. The many-body perturbation theory yields a systematic way to study electron-electron (electron-phonon) correlations in various systems. One of the widely used approximations in MBPT is the GW approximation in which the bare interaction line is replaced with screened interaction line in the first order exchange diagram. The GW approximation gives good estimates for the band gap values close to experimental ones but especially the self-consistent GW approximation has a number of deficiencies like washing out of plasmon features and overestimation of bandwidths compared to experiment. One way to improve GW calculations is to include vertex corrections. Unfortunately, the straightforward inclusion of vertex corrections yields negative spectra in some frequency regions. We developed a diagrammatic approach to construct self-energy approximations with positive spectral properties. Our approach consists of expressing a self-energy of response diagram as a product of half-diagrams after which a minimal set of additional diagrams is identified to construct a perfect square. We applied this method to study vertex corrections in a homogeneous electron gas. In addition we analyzed the diagrammatic content of photocurrent with density functional theory. The expression for the photocurrent was obtained as an integral over the Kohn-Sham spectral function renormalized by effective potentials that depend on the exchange correlation kernel of current density functional theory. The expression for the photocurrent gives us the angular dependence of the photocurrent but it does not provide a direct access to the kinetic energy distribution of the photoelectrons.
In the last decade the non-equilibrium dynamics of isolated quantum systems has raised a huge interest for both its conceptual and practical implications. Simulation of quantum dynamics represents by now a very active research effort, with highly controllable quantum devices composed of hundreds of qubits already being realized in numerous setups. These offer the unprecedented possibility to access real-time quantum dynamics and strongly correlated quantum many-body states, opening numerous avenues not only for future quantum technologies, but also for long-standing theoretical problems. One of the most sought-after applications is the computation of real-time evolution in theories of fundamental interactions. Since Wilson's proposal in 1974, the equilibrium phase diagrams of lattice gauge theories have been successfully investigated with Monte Carlo simulations in a wide range of parameters. Nonequilibrium properties, on the other hand, cannot be accessed with conventional techniques. Thanks to the recent advances in numerics (e.g. tensor networks) and experiments (quantum simulation), new promising tools are now available for tackling these questions. Remarkable works have already demonstrated that applying these techniques to simple theories, such as one-dimensional quantum electrodynamics, can help to detect the signatures of confinement and pair creation. Despite these impressive achievements, investigating the non-equilibrium dynamics of gauge theories with quantum simulators turned out to be extremely challenging. This is mostly due to the complex constrained dynamics of these theories, which make their simulation with realistic atomic platforms particularly difficult. At the same time, the dynamical constraints can play a key role in determining novel interesting phenomena and peculiar non-equilibrium properties. These phenomena -- which include, for example, quantum scars, fractons, Hilbert space fragmentation -- can lead to anomalous dynamics, eventually evading the paradigm of thermalization, which predicts the relaxation of physical observable to their thermodynamic values. The aim of this thesis is twofold: first, we want to address through a combination of numerical and analytical tools some of the open questions regarding the non-equilibrium dynamics of quantum many-body systems with constrained Hilbert spaces, including lattice gauge theories. In addition, the work reported here is part of a large effort of the community towards the quantum simulation of complex phenomena of condensed matter and high-energy physics.
A toolbox of theoretical methods pertinent to the study of non-equilibrium many-body quantum mechanics is presented with an eye to specific applications in cold atoms systems and solids. We discuss the generalization from unitary quantum mechanics to the non-unitary framework of open quantum systems. Theoretical techniques include the Keldysh close-time-path integral and its associated correlation functions, the quantum kinetic equation, and numerical integration of equations of motion both unitary and non-unitary. We explore how the relaxation of the assumption of equilibrium yields a whole new array of sometimes counterintuitive effects. We treat such examples as the non-equilibrium enhancement of BCS superfluidity by driving, bistability and coherent population transfer in Feshbach coupled fermions, and the dynamic stimulation of quantum coherence in bosons confined to a lattice. These systems are considered with an eye to enhancing some useful quantum properties and making them available in wider parameter regimes.